CID 52921729

Phthioceranic acid (c31)

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChI
InChI=1S/C31H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)22-27(3)23-28(4)24-29(5)25-30(6)31(32)33/h26-30H,7-25H2,1-6H3,(H,32,33)/t26-,27-,28-,29-,30-/m0/s1
InChIKey
ASUHCLFFKJVAJH-IIZANFQQSA-N
Compound name
(2S,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.47498 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 231.2
[M+Na]+ 489.46420 238.9
[M-H]- 465.46770 220.7
[M+NH4]+ 484.50880 235.4
[M+K]+ 505.43814 240.9
[M+H-H2O]+ 449.47224 230.7
[M+HCOO]- 511.47318 226.9
[M+CH3COO]- 525.48883 246.2
[M+Na-2H]- 487.44965 219.7
[M]+ 466.47443 231.5
[M]- 466.47553 231.5
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.