CID 8089

Squalane

Structural Information

Molecular Formula
C30H62
SMILES
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3
InChIKey
PRAKJMSDJKAYCZ-UHFFFAOYSA-N
Compound name
2,6,10,15,19,23-hexamethyltetracosane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

212
References

92022
Patents

422.48514 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.492416 229.4
[M+Na]+ 445.474358 225.7
[M-H]- 421.477864 225.6
[M+NH4]+ 440.518963 232.0
[M+K]+ 461.448298 221.9
[M+H-H2O]+ 405.482400 221.6
[M+HCOO]- 467.483341 224.2
[M+CH3COO]- 481.498991 243.3
[M+Na-2H]- 443.459806 216.2
[M]+ 422.48459142 235.9
[M]- 422.48568858 235.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe