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]+ 609.145036 236.4
[M+Na]+ 631.126978 239.3
[M-H]- 607.130484 232.5
[M+NH4]+ 626.171583 237.6
[M+K]+ 647.100918 235.7
[M+H-H2O]+ 591.135020 228.3
[M+HCOO]- 653.135961 239.6
[M+CH3COO]- 667.151611 243.6
[M+Na-2H]- 629.112426 259.2
[M]+ 608.13721142 246.7
[M]- 608.13830858 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.