CID 12302892

(+)-chebulic acid

Structural Information

Molecular Formula
C14H12O11
SMILES
C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O
InChI
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)
InChIKey
COZMWVAACFYLBI-UHFFFAOYSA-N
Compound name
2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

275
Patents

356.03796 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04524 168.0
[M+Na]+ 379.02718 173.3
[M-H]- 355.03068 165.5
[M+NH4]+ 374.07178 175.8
[M+K]+ 395.00112 174.1
[M+H-H2O]+ 339.03522 162.4
[M+HCOO]- 401.03616 176.3
[M+CH3COO]- 415.05181 206.3
[M+Na-2H]- 377.01263 165.8
[M]+ 356.03741 168.7
[M]- 356.03851 168.7
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