CID 12715638

Thatmat

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OC(C)C)O
InChI
InChI=1S/C21H42O3/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19(2)3/h19-20,22H,4-18H2,1-3H3
InChIKey
KNVAYBMMCPLDOZ-UHFFFAOYSA-N
Compound name
propan-2-yl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4390
Patents

342.3134 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.32068 197.2
[M+Na]+ 365.30262 197.4
[M-H]- 341.30612 193.4
[M+NH4]+ 360.34722 209.9
[M+K]+ 381.27656 194.6
[M+H-H2O]+ 325.31066 190.1
[M+HCOO]- 387.31160 212.4
[M+CH3COO]- 401.32725 216.2
[M+Na-2H]- 363.28807 191.9
[M]+ 342.31285 203.8
[M]- 342.31395 203.8
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