CID 102606

1323-42-8

Structural Information

Molecular Formula

C₂₁H₄₂O₅

SMILES

CCCCCCCCCCCCCCCCC(C(=O)OC(CO)CO)O

InChI

InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)21(25)26-19(17-22)18-23/h19-20,22-24H,2-18H2,1H3

InChIKey

YIDBZTKQBSDQDX-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl 2-hydroxyoctadecanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 818
Patents: 374.30322 Da
Monoisotopic Mass: 6.5
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]+	375.310496	202.3
[M+Na]+	397.292438	201.3
[M-H]-	373.295944	195.5
[M+NH4]+	392.337043	201.7
[M+K]+	413.266378	198.1
[M+H-H2O]+	357.300480	195.1
[M+HCOO]-	419.301421	207.6
[M+CH3COO]-	433.317071	215.0
[M+Na-2H]-	395.277886	196.2
[M]+	374.30267142	207.9
[M]-	374.30376858	207.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe