CID 52921737

Phthioceranic acid (c45)

Structural Information

Molecular Formula
C45H90O2
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[C@H](C)C[C@H](C)C(=O)O
InChI
InChI=1S/C45H90O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(2)28-37(3)29-38(4)30-39(5)31-40(6)32-41(7)33-42(8)34-43(9)35-44(10)45(46)47/h36-44H,11-35H2,1-10H3,(H,46,47)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
QDFBTZBDYCGVMQ-FSLKYBNLSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S,16S,18S)-2,4,6,8,10,12,14,16,18-nonamethylhexatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.6941 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.70138 272.0
[M+Na]+ 685.68332 279.4
[M-H]- 661.68682 262.4
[M+NH4]+ 680.72792 282.4
[M+K]+ 701.65726 289.3
[M+H-H2O]+ 645.69136 274.8
[M+HCOO]- 707.69230 253.2
[M+CH3COO]- 721.70795 286.9
[M+Na-2H]- 683.66877 257.9
[M]+ 662.69355 272.5
[M]- 662.69465 272.5
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.