CID 52921747

Mycocerosic acid (c31)

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
InChI
InChI=1S/C31H62O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(2)24-28(3)25-29(4)26-30(5)31(32)33/h27-30H,6-26H2,1-5H3,(H,32,33)/t27-,28-,29-,30-/m1/s1
InChIKey
NCKFYGNGTMJSQV-SKKKGAJSSA-N
Compound name
(2R,4R,6R,8R)-2,4,6,8-tetramethylheptacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.47498 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 232.2
[M+Na]+ 489.46420 239.5
[M-H]- 465.46770 220.2
[M+NH4]+ 484.50880 234.9
[M+K]+ 505.43814 240.9
[M+H-H2O]+ 449.47224 230.5
[M+HCOO]- 511.47318 230.2
[M+CH3COO]- 525.48883 245.4
[M+Na-2H]- 487.44965 225.9
[M]+ 466.47443 232.5
[M]- 466.47553 232.5
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.