CID 52921732

Phthioceranic acid (c36)

Structural Information

Molecular Formula
C36H72O2
SMILES
CCCCCCCCCCCCCCCCCC[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/C36H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(2)25-31(3)26-32(4)27-33(5)28-34(6)29-35(7)36(37)38/h30-35H,8-29H2,1-7H3,(H,37,38)/t30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
RVWBQFVQWPXUIK-LBBUGJAGSA-N
Compound name
(2S,4S,6S,8S,10S,12S)-2,4,6,8,10,12-hexamethyltriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.5532 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.56048 247.2
[M+Na]+ 559.54242 254.6
[M-H]- 535.54592 236.4
[M+NH4]+ 554.58702 252.9
[M+K]+ 575.51636 259.2
[M+H-H2O]+ 519.55046 249.2
[M+HCOO]- 581.55140 238.7
[M+CH3COO]- 595.56705 260.9
[M+Na-2H]- 557.52787 234.4
[M]+ 536.55265 247.3
[M]- 536.55375 247.3
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.