CID 6451828

Isostearyl lactate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13927
Patents

342.3134 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.32068 193.1
[M+Na]+ 365.30262 198.7
[M+NH4]+ 360.34722 197.3
[M+K]+ 381.27656 192.4
[M-H]- 341.30612 190.1
[M+Na-2H]- 363.28807 191.2
[M]+ 342.31285 192.6
[M]- 342.31395 192.6
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