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

10
Patents

452.45932 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.466596 233.6
[M+Na]+ 475.448538 237.0
[M-H]- 451.452044 215.7
[M+NH4]+ 470.493143 230.0
[M+K]+ 491.422478 224.4
[M+H-H2O]+ 435.456580 225.1
[M+HCOO]- 497.457521 233.5
[M+CH3COO]- 511.473171 241.1
[M+Na-2H]- 473.433986 223.6
[M]+ 452.45877142 230.7
[M]- 452.45986858 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