CID 131752282

Isovitexin 2''-o-[4-hydroxy-(e)-cinnamoyl-(->6)-beta-d-glucopyranosyl] 4'-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C42H46O22
SMILES
C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+
InChIKey
QYVCMCHTBHFWCZ-XCVCLJGOSA-N
Compound name
[6-[2-[5,7-dihydroxy-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

902.24805 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.25533 284.8
[M+Na]+ 925.23727 286.0
[M+NH4]+ 920.28187 286.1
[M+K]+ 941.21121 292.2
[M-H]- 901.24077 280.9
[M+Na-2H]- 923.22272 308.9
[M]+ 902.24750 284.8
[M]- 902.24860 284.8
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.