CID 52921733

Phthioceranic acid (c39)

Structural Information

Molecular Formula
C39H78O2
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[C@H](C)C(=O)O
InChI
InChI=1S/C39H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(2)26-33(3)27-34(4)28-35(5)29-36(6)30-37(7)31-38(8)39(40)41/h32-38H,9-31H2,1-8H3,(H,40,41)/t32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
XWYOJSCUMATACI-CXWHUAPYSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.60016 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.60744 255.8
[M+Na]+ 601.58938 263.3
[M-H]- 577.59288 245.5
[M+NH4]+ 596.63398 263.2
[M+K]+ 617.56332 269.7
[M+H-H2O]+ 561.59742 258.1
[M+HCOO]- 623.59836 243.9
[M+CH3COO]- 637.61401 269.8
[M+Na-2H]- 599.57483 242.6
[M]+ 578.59961 256.0
[M]- 578.60071 256.0
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.