CID 131779636

Schembl28756217

Structural Information

Molecular Formula

C₁₈H₃₆O₄

SMILES

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

InChI

InChI=1S/C18H36O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-18(21)22-17(14-19)15-20/h16-17,19-20H,3-15H2,1-2H3

InChIKey

HDTLUTGUCYULDT-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl 13-methyltetradecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 316.26135 Da
Monoisotopic Mass: 5.3
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]+	317.26863	186.6
[M+Na]+	339.25057	187.5
[M-H]-	315.25407	181.9
[M+NH4]+	334.29517	199.6
[M+K]+	355.22451	185.2
[M+H-H2O]+	299.25861	180.0
[M+HCOO]-	361.25955	201.5
[M+CH3COO]-	375.27520	206.7
[M+Na-2H]-	337.23602	182.4
[M]+	316.26080	191.6
[M]-	316.26190	191.6

Literature stripe

literature stripe

Patent stripe

patents stripe