CID 157009918

Apigenin 7-glucuronosyl-glucoside

Structural Information

Molecular Formula
C27H28O16
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
InChIKey
ADUXEKGZLYFWEG-VQFZQRBBSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.13776 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.14504 236.4
[M+Na]+ 631.12698 239.3
[M-H]- 607.13048 232.5
[M+NH4]+ 626.17158 237.6
[M+K]+ 647.10092 235.7
[M+H-H2O]+ 591.13502 228.3
[M+HCOO]- 653.13596 239.6
[M+CH3COO]- 667.15161 243.6
[M+Na-2H]- 629.11243 259.2
[M]+ 608.13721 246.7
[M]- 608.13831 246.7
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.