Schembl29361511 (C22H45O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](CO)O)O

InChI

InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21-/m0/s1

InChIKey

BVJSKAUUFXBDOB-SFTDATJTSA-N

Compound name

[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate

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]+	485.287396	219.0
[M+Na]+	507.269338	219.2
[M-H]-	483.272844	212.5
[M+NH4]+	502.313943	218.9
[M+K]+	523.243278	215.7
[M+H-H2O]+	467.277380	208.8
[M+HCOO]-	529.278321	221.9
[M+CH3COO]-	543.293971	230.4
[M+Na-2H]-	505.254786	202.1
[M]+	484.27957142	215.0
[M]-	484.28066858	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.287396

219.0

[M+Na]+

507.269338

219.2

[M-H]-

483.272844

212.5

[M+NH4]+

502.313943

218.9

[M+K]+

523.243278

215.7

[M+H-H2O]+

467.277380

208.8

[M+HCOO]-

529.278321

221.9

[M+CH3COO]-

543.293971

230.4

[M+Na-2H]-

505.254786

202.1

[M]+

484.27957142

215.0

[M]-

484.28066858

215.0

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

Schembl29361511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe