CID 5282610

Isomontanic acid

Structural Information

Molecular Formula
C28H56O2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C28H56O2/c1-27(2)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(29)30/h27H,3-26H2,1-2H3,(H,29,30)
InChIKey
GCUBDUZUXAQLEY-UHFFFAOYSA-N
Compound name
26-methylheptacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

424.42804 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.43532 224.1
[M+Na]+ 447.41726 221.6
[M-H]- 423.42076 218.8
[M+NH4]+ 442.46186 222.0
[M+K]+ 463.39120 215.9
[M+H-H2O]+ 407.42530 215.8
[M+HCOO]- 469.42624 230.1
[M+CH3COO]- 483.44189 234.6
[M+Na-2H]- 445.40271 216.5
[M]+ 424.42749 232.7
[M]- 424.42859 232.7
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