CID 57495472

Diabolic acid

Structural Information

Molecular Formula
C32H62O4
SMILES
CC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C32H62O4/c1-29(25-21-17-13-9-5-3-7-11-15-19-23-27-31(33)34)30(2)26-22-18-14-10-6-4-8-12-16-20-24-28-32(35)36/h29-30H,3-28H2,1-2H3,(H,33,34)(H,35,36)
InChIKey
RJCXTLSYTKVXEI-UHFFFAOYSA-N
Compound name
15,16-dimethyltriacontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

510.4648 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.47208 237.6
[M+Na]+ 533.45402 242.6
[M-H]- 509.45752 225.1
[M+NH4]+ 528.49862 238.1
[M+K]+ 549.42796 243.5
[M+H-H2O]+ 493.46206 237.3
[M+HCOO]- 555.46300 236.6
[M+CH3COO]- 569.47865 247.8
[M+Na-2H]- 531.43947 223.2
[M]+ 510.46425 236.1
[M]- 510.46535 236.1
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