CID 57495473

13,14-dimethyloctacosanedioic acid

Structural Information

Molecular Formula
C30H58O4
SMILES
CC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34)
InChIKey
BWSMSGXFEDFDNR-UHFFFAOYSA-N
Compound name
13,14-dimethyloctacosanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

482.4335 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.44078 230.6
[M+Na]+ 505.42272 236.0
[M-H]- 481.42622 218.9
[M+NH4]+ 500.46732 231.1
[M+K]+ 521.39666 236.0
[M+H-H2O]+ 465.43076 230.6
[M+HCOO]- 527.43170 230.4
[M+CH3COO]- 541.44735 242.2
[M+Na-2H]- 503.40817 217.1
[M]+ 482.43295 229.2
[M]- 482.43405 229.2
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