CID 152222

33774-66-2

Structural Information

Molecular Formula

C₁₅H₂₈O₅

SMILES

CCCCCC(=O)OCC(CO)OC(=O)CCCCC

InChI

InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3

InChIKey

DRUFTGMQJWWIOL-UHFFFAOYSA-N

Compound name

(2-hexanoyloxy-3-hydroxypropyl) hexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 15
References: 207
Patents: 288.19366 Da
Monoisotopic Mass: 3.2
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]+	289.20094	173.4
[M+Na]+	311.18288	176.3
[M-H]-	287.18638	170.8
[M+NH4]+	306.22748	188.2
[M+K]+	327.15682	175.6
[M+H-H2O]+	271.19092	167.1
[M+HCOO]-	333.19186	191.4
[M+CH3COO]-	347.20751	200.9
[M+Na-2H]-	309.16833	171.6
[M]+	288.19311	180.0
[M]-	288.19421	180.0

Literature stripe

literature stripe

Patent stripe

patents stripe