CID 131751485

3-o-[[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-d-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-d-glucopyranoside], 5-o-(6-o-malonyl-b-d-glucopyranoside)

Structural Information

Molecular Formula
C57H61O31
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O)OC)O)O)CO)O)O
InChI
InChI=1S/C57H60O31/c1-76-33-12-23(4-8-29(33)61)5-10-41(65)79-21-39-47(71)50(74)54(88-57-53(49(73)45(69)37(20-58)84-57)87-42(66)11-6-24-13-34(77-2)44(68)35(14-24)78-3)56(86-39)83-36-18-27-31(81-52(36)25-7-9-28(60)30(62)15-25)16-26(59)17-32(27)82-55-51(75)48(72)46(70)38(85-55)22-80-43(67)19-40(63)64/h4-18,37-39,45-51,53-58,69-75H,19-22H2,1-3H3,(H5-,59,60,61,62,63,64,65,66,68)/p+1
InChIKey
NQJSYOHZDGEHAT-UHFFFAOYSA-O
Compound name
3-[[6-[3-[3-[4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1241.3197 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1242.3270 330.3
[M+Na]+ 1264.3089 336.6
[M-H]- 1240.3124 336.0
[M+NH4]+ 1259.3535 335.2
[M+K]+ 1280.2829 327.3
[M+H-H2O]+ 1224.3170 326.7
[M+HCOO]- 1286.3179 334.8
[M+CH3COO]- 1300.3336 336.2
[M+Na-2H]- 1262.2944 361.9
[M]+ 1241.3192 356.8
[M]- 1241.3202 356.8
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.