CID 71296142

Chebi:72649

Structural Information

Molecular Formula
C61H66O34
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=O)C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,64-66,72-81H,19-23H2,1-2H3,(H,67,68)/b11-5+,12-6+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1
InChIKey
JKQYCXJUHYTQOP-OUFIJYEESA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

1342.3435 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1343.3508 349.3
[M+Na]+ 1365.3327 353.7
[M-H]- 1341.3362 356.2
[M+NH4]+ 1360.3773 353.1
[M+K]+ 1381.3067 345.6
[M+H-H2O]+ 1325.3408 346.6
[M+HCOO]- 1387.3417 352.3
[M+CH3COO]- 1401.3574 353.1
[M+Na-2H]- 1363.3182 379.1
[M]+ 1342.3430 363.7
[M]- 1342.3440 363.7
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.