CID 102152390

4'-o-glca-7-o-glca apigenin

Structural Information

Molecular Formula
C27H26O17
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)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
InChIKey
QBUOTXXACHDTNW-MWBUVXCNSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.117 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.12428 238.2
[M+Na]+ 645.10622 240.6
[M-H]- 621.10972 235.4
[M+NH4]+ 640.15082 239.6
[M+K]+ 661.08016 236.7
[M+H-H2O]+ 605.11426 230.0
[M+HCOO]- 667.11520 241.5
[M+CH3COO]- 681.13085 245.4
[M+Na-2H]- 643.09167 261.4
[M]+ 622.11645 249.8
[M]- 622.11755 249.8
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.