CID 52921730

Phthioceranic acid (c33)

Structural Information

Molecular Formula
C33H66O2
SMILES
CCCCCCCCCCCCCCCCCC[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/C33H66O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)24-29(3)25-30(4)26-31(5)27-32(6)33(34)35/h28-32H,7-27H2,1-6H3,(H,34,35)/t28-,29-,30-,31-,32-/m0/s1
InChIKey
KCPUANXJIFJRIA-XDIGFQIYSA-N
Compound name
(2S,4S,6S,8S,10S)-2,4,6,8,10-pentamethyloctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.5063 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.51358 238.1
[M+Na]+ 517.49552 245.6
[M-H]- 493.49902 226.9
[M+NH4]+ 512.54012 242.4
[M+K]+ 533.46946 248.4
[M+H-H2O]+ 477.50356 239.8
[M+HCOO]- 539.50450 233.1
[M+CH3COO]- 553.52015 251.8
[M+Na-2H]- 515.48097 225.8
[M]+ 494.50575 238.3
[M]- 494.50685 238.3
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.