CID 3034481

Glyceryl 2-isostearate

Structural Information

Molecular Formula

C₂₁H₄₂O₄

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3

InChIKey

MQXVQTFGCRTCRG-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl 16-methylheptadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 38
Patents: 358.30832 Da
Monoisotopic Mass: 6.9
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]+	359.31560	200.0
[M+Na]+	381.29754	199.6
[M-H]-	357.30104	194.7
[M+NH4]+	376.34214	211.2
[M+K]+	397.27148	196.5
[M+H-H2O]+	341.30558	192.8
[M+HCOO]-	403.30652	213.9
[M+CH3COO]-	417.32217	215.5
[M+Na-2H]-	379.28299	194.3
[M]+	358.30777	206.1
[M]-	358.30887	206.1

Literature stripe

literature stripe

Patent stripe

patents stripe