CID 131751484

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

Structural Information

Molecular Formula
C56H59O30
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)O)O)CO)O)O
InChI
InChI=1S/C56H58O30/c1-75-33-13-24(14-34(76-2)43(33)67)6-12-41(65)85-52-48(72)44(68)36(20-57)82-56(52)86-53-49(73)46(70)38(21-77-40(64)11-5-23-3-8-26(58)9-4-23)84-55(53)81-35-18-28-31(79-51(35)25-7-10-29(60)30(61)15-25)16-27(59)17-32(28)80-54-50(74)47(71)45(69)37(83-54)22-78-42(66)19-39(62)63/h3-18,36-38,44-50,52-57,68-74H,19-22H2,1-2H3,(H5-,58,59,60,61,62,63,64,65,67)/p+1
InChIKey
LWSFQZYPYMWZSK-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-hydroxyphenyl)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

1211.3091 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.3164 331.1
[M+Na]+ 1234.2983 334.1
[M+NH4]+ 1229.3429 334.6
[M+K]+ 1250.2723 337.8
[M-H]- 1210.3018 330.8
[M+Na-2H]- 1232.2838 359.8
[M]+ 1211.3086 333.9
[M]- 1211.3096 333.9
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.