CID 5312779

2-hydroxyhenicosanoic acid

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCCCCCCCCCCCCCCCC(C(=O)O)O
InChI
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h20,22H,2-19H2,1H3,(H,23,24)
InChIKey
DHCJPXKWDPRJAX-UHFFFAOYSA-N
Compound name
2-hydroxyhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

342.3134 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.32068 196.5
[M+Na]+ 365.30262 196.3
[M-H]- 341.30612 191.1
[M+NH4]+ 360.34722 208.5
[M+K]+ 381.27656 192.2
[M+H-H2O]+ 325.31066 189.4
[M+HCOO]- 387.31160 211.2
[M+CH3COO]- 401.32725 213.4
[M+Na-2H]- 363.28807 192.0
[M]+ 342.31285 201.9
[M]- 342.31395 201.9
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