PubChemLite - Ps(17:1(9z)/0:0) (C23H44NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h8-9,20-21,25H,2-7,10-19,24H2,1H3,(H,27,28)(H,29,30)/b9-8-/t20-,21+/m1/s1

InChIKey

HMEVUVNQDXCEJS-JLHSHEGMSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	510.28264	219.6
[M+Na]+	532.26458	223.2
[M-H]-	508.26808	218.0
[M+NH4]+	527.30918	222.1
[M+K]+	548.23852	218.4
[M+H-H2O]+	492.27262	209.7
[M+HCOO]-	554.27356	220.4
[M+CH3COO]-	568.28921	239.1
[M+Na-2H]-	530.25003	204.3
[M]+	509.27481	213.5
[M]-	509.27591	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28264

219.6

[M+Na]+

532.26458

223.2

[M-H]-

508.26808

218.0

[M+NH4]+

527.30918

222.1

[M+K]+

548.23852

218.4

[M+H-H2O]+

492.27262

209.7

[M+HCOO]-

554.27356

220.4

[M+CH3COO]-

568.28921

239.1

[M+Na-2H]-

530.25003

204.3

[M]+

509.27481

213.5

[M]-

509.27591

213.5

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

Ps(17:1(9z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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