CID 17786784

Schembl6338844

Structural Information

Molecular Formula

C₁₇H₃₅O₇P

SMILES

CC(C)CCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O

InChI

InChI=1S/C17H35O7P/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(19)23-13-16(18)14-24-25(20,21)22/h15-16,18H,3-14H2,1-2H3,(H2,20,21,22)

InChIKey

QWRVNPWTRIUQKD-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) 12-methyltridecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 382.21204 Da
Monoisotopic Mass: 3.7
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]+	383.219316	194.1
[M+Na]+	405.201258	197.4
[M-H]-	381.204764	188.9
[M+NH4]+	400.245863	195.2
[M+K]+	421.175198	192.0
[M+H-H2O]+	365.209300	190.9
[M+HCOO]-	427.210241	201.1
[M+CH3COO]-	441.225891	214.0
[M+Na-2H]-	403.186706	181.5
[M]+	382.21149142	191.2
[M]-	382.21258858	191.2

Literature stripe

literature stripe

Patent stripe

patents stripe