CID 12620

1-docosanol

Structural Information

Molecular Formula
C22H46O
SMILES
CCCCCCCCCCCCCCCCCCCCCCO
InChI
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
InChIKey
NOPFSRXAKWQILS-UHFFFAOYSA-N
Compound name
docosan-1-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

105
References

105468
Patents

326.35486 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.362136 194.6
[M+Na]+ 349.344078 194.7
[M-H]- 325.347584 190.3
[M+NH4]+ 344.388683 208.3
[M+K]+ 365.318018 189.8
[M+H-H2O]+ 309.352120 187.3
[M+HCOO]- 371.353061 211.8
[M+CH3COO]- 385.368711 214.7
[M+Na-2H]- 347.329526 192.6
[M]+ 326.35431142 201.5
[M]- 326.35540858 201.5
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