CID 12629

Agaric acid

Structural Information

Molecular Formula
C22H40O7
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey
HZLCGUXUOFWCCN-UHFFFAOYSA-N
Compound name
2-hydroxynonadecane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

27465
Patents

416.2774 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.284676 200.2
[M+Na]+ 439.266618 203.6
[M-H]- 415.270124 195.7
[M+NH4]+ 434.311223 200.4
[M+K]+ 455.240558 201.3
[M+H-H2O]+ 399.274660 197.5
[M+HCOO]- 461.275601 201.6
[M+CH3COO]- 475.291251 220.2
[M+Na-2H]- 437.252066 188.7
[M]+ 416.27685142 198.4
[M]- 416.27794858 198.4
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