CID 52921745

Mycocerosic acid (c29)

Structural Information

Molecular Formula
C29H58O2
SMILES
CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
InChI
InChI=1S/C29H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-27(3)25-28(4)29(30)31/h26-28H,5-25H2,1-4H3,(H,30,31)/t26-,27-,28-/m1/s1
InChIKey
SZBIWBPFMWQSAU-JCYYIGJDSA-N
Compound name
(2R,4R,6R)-2,4,6-trimethylhexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.4437 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.45098 229.8
[M+Na]+ 461.43292 226.5
[M-H]- 437.43642 213.3
[M+NH4]+ 456.47752 227.2
[M+K]+ 477.40686 221.7
[M+H-H2O]+ 421.44096 221.7
[M+HCOO]- 483.44190 227.2
[M+CH3COO]- 497.45755 239.0
[M+Na-2H]- 459.41837 219.1
[M]+ 438.44315 226.5
[M]- 438.44425 226.5
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.