CID 52921735

Phthioceranic acid (c42)

Structural Information

Molecular Formula
C42H84O2
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(=O)O
InChI
InChI=1S/C42H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(2)27-35(3)28-36(4)29-37(5)30-38(6)31-39(7)32-40(8)33-41(9)42(43)44/h34-41H,10-33H2,1-9H3,(H,43,44)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
BPPKROVQKJFNRO-PVEGFDORSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.64716 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.65444 264.1
[M+Na]+ 643.63638 271.6
[M-H]- 619.63988 254.2
[M+NH4]+ 638.68098 273.0
[M+K]+ 659.61032 279.7
[M+H-H2O]+ 603.64442 266.7
[M+HCOO]- 665.64536 248.7
[M+CH3COO]- 679.66101 278.4
[M+Na-2H]- 641.62183 250.4
[M]+ 620.64661 264.4
[M]- 620.64771 264.4
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.