CID 52921734

Phthioceranic acid (c40)

Structural Information

Molecular Formula
C40H80O2
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[C@H](C)C[C@H](C)C(=O)O
InChI
InChI=1S/C40H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(2)25-33(3)26-34(4)27-35(5)28-36(6)29-37(7)30-38(8)31-39(9)40(41)42/h32-39H,10-31H2,1-9H3,(H,41,42)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
MUYDCSADWYJZFO-FDISYFBBSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.61584 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.62312 257.6
[M+Na]+ 615.60506 265.4
[M-H]- 591.60856 248.4
[M+NH4]+ 610.64966 266.5
[M+K]+ 631.57900 272.7
[M+H-H2O]+ 575.61310 260.4
[M+HCOO]- 637.61404 243.0
[M+CH3COO]- 651.62969 273.1
[M+Na-2H]- 613.59051 244.8
[M]+ 592.61529 258.0
[M]- 592.61639 258.0
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.