CID 74822

1-heptacosanol

Structural Information

Molecular Formula
C27H56O
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3
InChIKey
ULCZGKYHRYJXAU-UHFFFAOYSA-N
Compound name
heptacosan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2619
Patents

396.4331 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.44038 216.0
[M+Na]+ 419.42232 214.1
[M-H]- 395.42582 210.8
[M+NH4]+ 414.46692 226.9
[M+K]+ 435.39626 207.9
[M+H-H2O]+ 379.43036 207.8
[M+HCOO]- 441.43130 231.5
[M+CH3COO]- 455.44695 229.3
[M+Na-2H]- 417.40777 211.4
[M]+ 396.43255 224.8
[M]- 396.43365 224.8
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