PubChemLite - Ps(17:2(9z,12z)/0:0) (C23H42NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H42NO9P/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/h5-6,8-9,20-21,25H,2-4,7,10-19,24H2,1H3,(H,27,28)(H,29,30)/b6-5-,9-8-/t20-,21+/m1/s1

InChIKey

MROAHXOXGSRKRS-KJETWVFCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]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]+	508.26698	217.4
[M+Na]+	530.24892	221.6
[M-H]-	506.25242	216.6
[M+NH4]+	525.29352	220.2
[M+K]+	546.22286	216.4
[M+H-H2O]+	490.25696	207.5
[M+HCOO]-	552.25790	219.0
[M+CH3COO]-	566.27355	237.8
[M+Na-2H]-	528.23437	202.6
[M]+	507.25915	211.1
[M]-	507.26025	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.26698

217.4

[M+Na]+

530.24892

221.6

[M-H]-

506.25242

216.6

[M+NH4]+

525.29352

220.2

[M+K]+

546.22286

216.4

[M+H-H2O]+

490.25696

207.5

[M+HCOO]-

552.25790

219.0

[M+CH3COO]-

566.27355

237.8

[M+Na-2H]-

528.23437

202.6

[M]+

507.25915

211.1

[M]-

507.26025

211.1

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

Ps(17:2(9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe