CID 9819225

Cajanine

Structural Information

Molecular Formula
C21H22O4
SMILES
CC(=CCC1=C(C=C(C(=C1O)C(=O)O)/C=C/C2=CC=CC=C2)OC)C
InChI
InChI=1S/C21H22O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H,23,24)/b11-10+
InChIKey
XPDYDSQPCFQSLH-ZHACJKMWSA-N
Compound name
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

56
Patents

338.1518 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 180.8
[M+Na]+ 361.14102 187.3
[M-H]- 337.14452 184.9
[M+NH4]+ 356.18562 193.2
[M+K]+ 377.11496 182.0
[M+H-H2O]+ 321.14906 173.2
[M+HCOO]- 383.15000 199.2
[M+CH3COO]- 397.16565 209.2
[M+Na-2H]- 359.12647 179.1
[M]+ 338.15125 182.5
[M]- 338.15235 182.5
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

patents stripe