PubChemLite - Oa-ps (C33H60NO12P)

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)CCCCCCCC(=O)O

InChI

InChI=1S/C33H60NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-31(37)43-25-28(26-44-47(41,42)45-27-29(34)33(39)40)46-32(38)24-21-18-15-16-19-22-30(35)36/h9-10,28-29H,2-8,11-27,34H2,1H3,(H,35,36)(H,39,40)(H,41,42)/b10-9-/t28-,29+/m1/s1

InChIKey

JSPIZDHQQLEUMP-BDZCPYMJSA-N

Compound name

9-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-9-oxononanoic 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]+	694.39258	261.5
[M+Na]+	716.37452	263.8
[M-H]-	692.37802	262.1
[M+NH4]+	711.41912	269.5
[M+K]+	732.34846	263.1
[M+H-H2O]+	676.38256	251.9
[M+HCOO]-	738.38350	254.5
[M+CH3COO]-	752.39915	272.2
[M+Na-2H]-	714.35997	242.7
[M]+	693.38475	258.3
[M]-	693.38585	258.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.39258

261.5

[M+Na]+

716.37452

263.8

[M-H]-

692.37802

262.1

[M+NH4]+

711.41912

269.5

[M+K]+

732.34846

263.1

[M+H-H2O]+

676.38256

251.9

[M+HCOO]-

738.38350

254.5

[M+CH3COO]-

752.39915

272.2

[M+Na-2H]-

714.35997

242.7

[M]+

693.38475

258.3

[M]-

693.38585

258.3

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

Oa-ps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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