CID 157009731

Apigenin 7-o-(6''-malonyl-apiosyl-glucoside)

Structural Information

Molecular Formula
C29H30O17
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](O5)COC(=O)CC(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1
InChIKey
CWXBFJLEJGCTRB-PMUUMJNOSA-N
Compound name
3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.1483 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.15558 245.4
[M+Na]+ 673.13752 248.1
[M-H]- 649.14102 244.0
[M+NH4]+ 668.18212 247.2
[M+K]+ 689.11146 247.4
[M+H-H2O]+ 633.14556 236.4
[M+HCOO]- 695.14650 248.8
[M+CH3COO]- 709.16215 252.6
[M+Na-2H]- 671.12297 264.6
[M]+ 650.14775 256.0
[M]- 650.14885 256.0
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.