CID 5312326

9,10-dimethyl-octacosanoic acid

Structural Information

Molecular Formula
C30H60O2
SMILES
CCCCCCCCCCCCCCCCCCC(C)C(C)CCCCCCCC(=O)O
InChI
InChI=1S/C30H60O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28(2)29(3)26-23-20-18-21-24-27-30(31)32/h28-29H,4-27H2,1-3H3,(H,31,32)
InChIKey
VUKQWNTVHBAURS-UHFFFAOYSA-N
Compound name
9,10-dimethyloctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

452.45932 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.46660 233.6
[M+Na]+ 475.44854 237.0
[M-H]- 451.45204 215.7
[M+NH4]+ 470.49314 230.0
[M+K]+ 491.42248 224.4
[M+H-H2O]+ 435.45658 225.1
[M+HCOO]- 497.45752 233.5
[M+CH3COO]- 511.47317 241.1
[M+Na-2H]- 473.43399 223.6
[M]+ 452.45877 230.7
[M]- 452.45987 230.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe