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

3
Annotation Hits: 0
References: 14007
Patents: 342.3134 Da
Monoisotopic Mass: 8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.320676	197.2
[M+Na]+	365.302618	197.4
[M-H]-	341.306124	193.4
[M+NH4]+	360.347223	209.9
[M+K]+	381.276558	194.6
[M+H-H2O]+	325.310660	190.1
[M+HCOO]-	387.311601	212.4
[M+CH3COO]-	401.327251	216.2
[M+Na-2H]-	363.288066	191.9
[M]+	342.31285142	203.8
[M]-	342.31394858	203.8

Literature stripe

literature stripe

Patent stripe

patents stripe