CID 131753053

Alatanin a

Structural Information

Molecular Formula
C67H81O39
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC(=O)/C=C/C9=CC(=C(C(=C9)OC)O)OC)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1
InChIKey
HWNDTEYNINVJQQ-UHFFFAOYSA-O
Compound name
[6-[3-[6-[[3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1509.4355 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1510.4428 369.7
[M+Na]+ 1532.4247 371.8
[M+NH4]+ 1527.4693 372.7
[M+K]+ 1548.3987 371.7
[M-H]- 1508.4282 370.0
[M+Na-2H]- 1530.4102 397.5
[M]+ 1509.4350 372.6
[M]- 1509.4360 372.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.