PubChemLite - Ohooa-ps (C32H56NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H56NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,27-29,35H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/b10-9-,20-18+/t27?,28-,29+/m1/s1

InChIKey

AWBZXBXHEFMVDG-DIPKSNSMSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-5-hydroxy-8-oxooct-6-enoyl]oxy-3-[(Z)-octadec-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]+	678.36128	256.2
[M+Na]+	700.34322	259.2
[M-H]-	676.34672	257.9
[M+NH4]+	695.38782	264.6
[M+K]+	716.31716	257.6
[M+H-H2O]+	660.35126	246.7
[M+HCOO]-	722.35220	250.4
[M+CH3COO]-	736.36785	268.4
[M+Na-2H]-	698.32867	238.3
[M]+	677.35345	252.7
[M]-	677.35455	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.36128

256.2

[M+Na]+

700.34322

259.2

[M-H]-

676.34672

257.9

[M+NH4]+

695.38782

264.6

[M+K]+

716.31716

257.6

[M+H-H2O]+

660.35126

246.7

[M+HCOO]-

722.35220

250.4

[M+CH3COO]-

736.36785

268.4

[M+Na-2H]-

698.32867

238.3

[M]+

677.35345

252.7

[M]-

677.35455

252.7

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

Ohooa-ps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe