CID 21576491

[(2s,3s,4s,5r,6s)-4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-3-[(2s,3r,4s,5r,6r)-5-hydroxy-3-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-methyloxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C69H82O36
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3OC(=O)/C=C/C4=CC=C(C=C4)O)C)OC5=CC(=C6C(=C5)OC(=C(C6=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C)O)O)O)O
InChI
InChI=1S/C69H82O36/c1-25-43(77)49(83)53(87)65(92-25)102-59-45(79)27(3)94-68(55(59)89)104-62-56(90)67(95-28(4)57(62)100-40(75)19-9-29-5-13-32(71)14-6-29)96-35-21-36(74)42-37(22-35)97-58(31-11-17-34(73)18-12-31)61(48(42)82)105-69-63(101-41(76)20-10-30-7-15-33(72)16-8-30)60(103-66-54(88)50(84)44(78)26(2)93-66)47(81)39(99-69)24-91-64-52(86)51(85)46(80)38(23-70)98-64/h5-22,25-28,38-39,43-47,49-57,59-60,62-74,77-81,83-90H,23-24H2,1-4H3/b19-9+,20-10+/t25-,26-,27-,28-,38+,39+,43-,44-,45-,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,59+,60-,62-,63+,64+,65-,66-,67-,68-,69-/m0/s1
InChIKey
HRAYYNRXNPLKFE-FXJZBFEWSA-N
Compound name
[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1486.4586 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1487.4659 356.8
[M+Na]+ 1509.4478 365.3
[M-H]- 1485.4513 364.3
[M+NH4]+ 1504.4924 362.4
[M+K]+ 1525.4218 356.9
[M+H-H2O]+ 1469.4559 360.9
[M+HCOO]- 1531.4568 361.2
[M+CH3COO]- 1545.4725 361.7
[M+Na-2H]- 1507.4333 390.4
[M]+ 1486.4581 373.6
[M]- 1486.4591 373.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.