CID 5280641

Vitexin 2''-o-beta-d-glucoside

Structural Information

Molecular Formula
C27H30O15
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1
InChIKey
FYTOTHFWELWOCG-OAFKVUNRSA-N
Compound name
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

46
Patents

594.15845 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 232.8
[M+Na]+ 617.14767 236.7
[M-H]- 593.15117 228.1
[M+NH4]+ 612.19227 234.2
[M+K]+ 633.12161 233.4
[M+H-H2O]+ 577.15571 225.5
[M+HCOO]- 639.15665 236.2
[M+CH3COO]- 653.17230 240.3
[M+Na-2H]- 615.13312 256.1
[M]+ 594.15790 242.3
[M]- 594.15900 242.3
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

patents stripe