PubChemLite - Ps(19:1(9z)/0:0) (C25H48NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h10-11,22-23,27H,2-9,12-21,26H2,1H3,(H,29,30)(H,31,32)/b11-10-/t22-,23+/m1/s1

InChIKey

KDKUPWGASYOIMK-MCNIBRDVSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]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]+	538.31392	226.7
[M+Na]+	560.29586	229.9
[M-H]-	536.29936	224.2
[M+NH4]+	555.34046	229.0
[M+K]+	576.26980	225.9
[M+H-H2O]+	520.30390	216.5
[M+HCOO]-	582.30484	226.6
[M+CH3COO]-	596.32049	244.8
[M+Na-2H]-	558.28131	210.5
[M]+	537.30609	220.6
[M]-	537.30719	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.31392

226.7

[M+Na]+

560.29586

229.9

[M-H]-

536.29936

224.2

[M+NH4]+

555.34046

229.0

[M+K]+

576.26980

225.9

[M+H-H2O]+

520.30390

216.5

[M+HCOO]-

582.30484

226.6

[M+CH3COO]-

596.32049

244.8

[M+Na-2H]-

558.28131

210.5

[M]+

537.30609

220.6

[M]-

537.30719

220.6

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

Ps(19:1(9z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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