PubChemLite - Ps(p-18:0/0:0) (C24H48NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h17-18,22-23,26H,2-16,19-21,25H2,1H3,(H,27,28)(H,29,30)/b18-17-/t22-,23+/m1/s1

InChIKey

HKSNQYPDFLKXEB-CMMNMCQRSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]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]+	510.31905	222.5
[M+Na]+	532.30099	225.3
[M-H]-	508.30449	217.5
[M+NH4]+	527.34559	222.2
[M+K]+	548.27493	221.0
[M+H-H2O]+	492.30903	211.7
[M+HCOO]-	554.30997	224.4
[M+CH3COO]-	568.32562	240.5
[M+Na-2H]-	530.28644	206.0
[M]+	509.31122	215.9
[M]-	509.31232	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.31905

222.5

[M+Na]+

532.30099

225.3

[M-H]-

508.30449

217.5

[M+NH4]+

527.34559

222.2

[M+K]+

548.27493

221.0

[M+H-H2O]+

492.30903

211.7

[M+HCOO]-

554.30997

224.4

[M+CH3COO]-

568.32562

240.5

[M+Na-2H]-

530.28644

206.0

[M]+

509.31122

215.9

[M]-

509.31232

215.9

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

Ps(p-18:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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