CID 52921743

Mycocerosic acid (c27)

Structural Information

Molecular Formula
C27H54O2
SMILES
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
InChI
InChI=1S/C27H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h24-26H,5-23H2,1-4H3,(H,28,29)/t24-,25-,26-/m1/s1
InChIKey
CHPNWWIYWJBRKU-TWJOJJKGSA-N
Compound name
(2R,4R,6R)-2,4,6-trimethyltetracosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.41238 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.41966 221.1
[M+Na]+ 433.40160 218.6
[M-H]- 409.40510 216.2
[M+NH4]+ 428.44620 220.1
[M+K]+ 449.37554 214.2
[M+H-H2O]+ 393.40964 213.3
[M+HCOO]- 455.41058 220.8
[M+CH3COO]- 469.42623 233.2
[M+Na-2H]- 431.38705 211.4
[M]+ 410.41183 228.0
[M]- 410.41293 228.0
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

No patent data available for this compound.