CID 52921731

Phthioceranic acid (c34)

Structural Information

Molecular Formula
C34H68O2
SMILES
CCCCCCCCCCCCCCCC[C@H](C)C[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/C34H68O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(2)23-29(3)24-30(4)25-31(5)26-32(6)27-33(7)34(35)36/h28-33H,8-27H2,1-7H3,(H,35,36)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
XRJAKLNQHAZXDG-FSJACQRISA-N
Compound name
(2S,4S,6S,8S,10S,12S)-2,4,6,8,10,12-hexamethyloctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.52194 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.52922 240.4
[M+Na]+ 531.51116 248.1
[M-H]- 507.51466 230.3
[M+NH4]+ 526.55576 246.2
[M+K]+ 547.48510 251.9
[M+H-H2O]+ 491.51920 242.6
[M+HCOO]- 553.52014 232.6
[M+CH3COO]- 567.53579 255.4
[M+Na-2H]- 529.49661 228.4
[M]+ 508.52139 240.6
[M]- 508.52249 240.6
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.