CID 6479876

Apigenin 7-o-.beta.-d-(4""-caffeoyl)glucuronide

Structural Information

Molecular Formula
C30H24O14
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)C(=O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C30H24O14/c31-15-5-3-14(4-6-15)21-12-20(35)24-19(34)10-16(11-22(24)42-21)41-30-26(38)25(37)27(28(44-30)29(39)40)43-23(36)8-2-13-1-7-17(32)18(33)9-13/h1-12,25-28,30-34,37-38H,(H,39,40)/b8-2+/t25-,26-,27+,28+,30-/m1/s1
InChIKey
YFFMODGICWWTDN-JGIKPHQISA-N
Compound name
(2S,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.1166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.12388 236.5
[M+Na]+ 631.10582 241.7
[M-H]- 607.10932 235.3
[M+NH4]+ 626.15042 239.0
[M+K]+ 647.07976 234.1
[M+H-H2O]+ 591.11386 224.3
[M+HCOO]- 653.11480 240.9
[M+CH3COO]- 667.13045 255.9
[M+Na-2H]- 629.09127 258.2
[M]+ 608.11605 253.8
[M]- 608.11715 253.8
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

No patent data available for this compound.