CID 44237276

Schembl10791125

Structural Information

Molecular Formula

C₁₉H₃₆O₅

SMILES

CCCC(CCC)C(=O)OCC(CO)OC(=O)C(CCC)CCC

InChI

InChI=1S/C19H36O5/c1-5-9-15(10-6-2)18(21)23-14-17(13-20)24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3

InChIKey

VRHHCIFJHPYESE-UHFFFAOYSA-N

Compound name

[3-hydroxy-2-(2-propylpentanoyloxy)propyl] 2-propylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 344.2563 Da
Monoisotopic Mass: 5.1
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]+	345.263576	191.8
[M+Na]+	367.245518	192.7
[M-H]-	343.249024	188.6
[M+NH4]+	362.290123	199.9
[M+K]+	383.219458	192.0
[M+H-H2O]+	327.253560	185.1
[M+HCOO]-	389.254501	198.2
[M+CH3COO]-	403.270151	214.4
[M+Na-2H]-	365.230966	185.5
[M]+	344.25575142	198.6
[M]-	344.25684858	198.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe