PubChemLite - 89576-29-4 (C23H46NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O

InChI

InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1

InChIKey

PYVRVRFVLRNJLY-MZMPXXGTSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

Related CIDs

2D Structure

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]+	480.30846	218.3
[M+Na]+	502.29040	222.5
[M-H]-	478.29390	212.3
[M+NH4]+	497.33500	218.2
[M+K]+	518.26434	217.1
[M+H-H2O]+	462.29844	208.2
[M+HCOO]-	524.29938	224.9
[M+CH3COO]-	538.31503	236.3
[M+Na-2H]-	500.27585	202.8
[M]+	479.30063	212.5
[M]-	479.30173	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.30846

218.3

[M+Na]+

502.29040

222.5

[M-H]-

478.29390

212.3

[M+NH4]+

497.33500

218.2

[M+K]+

518.26434

217.1

[M+H-H2O]+

462.29844

208.2

[M+HCOO]-

524.29938

224.9

[M+CH3COO]-

538.31503

236.3

[M+Na-2H]-

500.27585

202.8

[M]+

479.30063

212.5

[M]-

479.30173

212.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

89576-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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