CID 85014

1-heneicosanol

Structural Information

Molecular Formula
C21H44O
SMILES
CCCCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3
InChIKey
FIPPFBHCBUDBRR-UHFFFAOYSA-N
Compound name
henicosan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5803
Patents

312.3392 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.346476 190.2
[M+Na]+ 335.328418 190.8
[M-H]- 311.331924 186.2
[M+NH4]+ 330.373023 204.5
[M+K]+ 351.302358 186.1
[M+H-H2O]+ 295.336460 183.1
[M+HCOO]- 357.337401 207.7
[M+CH3COO]- 371.353051 211.7
[M+Na-2H]- 333.313866 188.7
[M]+ 312.33865142 196.7
[M]- 312.33974858 196.7
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