CID 5282920

21-hydroxyhenicosanoic acid

Structural Information

Molecular Formula
C21H42O3
SMILES
C(CCCCCCCCCCO)CCCCCCCCCC(=O)O
InChI
InChI=1S/C21H42O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h22H,1-20H2,(H,23,24)
InChIKey
NENJNFMRWQAPAC-UHFFFAOYSA-N
Compound name
21-hydroxyhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

184
Patents

342.3134 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.32068 195.5
[M+Na]+ 365.30262 195.5
[M-H]- 341.30612 190.0
[M+NH4]+ 360.34722 207.5
[M+K]+ 381.27656 190.9
[M+H-H2O]+ 325.31066 188.3
[M+HCOO]- 387.31160 211.2
[M+CH3COO]- 401.32725 212.7
[M+Na-2H]- 363.28807 192.3
[M]+ 342.31285 201.6
[M]- 342.31395 201.6
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