PubChemLite - Og-ps (C29H52NO12P)

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(=O)O

InChI

InChI=1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(33)39-21-24(42-28(34)20-17-18-26(31)32)22-40-43(37,38)41-23-25(30)29(35)36/h9-10,24-25H,2-8,11-23,30H2,1H3,(H,31,32)(H,35,36)(H,37,38)/b10-9-/t24-,25+/m1/s1

InChIKey

IZVJSAQUVWOMJB-MVKCUJKCSA-N

Compound name

5-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic 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]+	638.32998	248.1
[M+Na]+	660.31192	251.1
[M-H]-	636.31542	250.2
[M+NH4]+	655.35652	256.2
[M+K]+	676.28586	248.7
[M+H-H2O]+	620.31996	238.9
[M+HCOO]-	682.32090	242.7
[M+CH3COO]-	696.33655	261.5
[M+Na-2H]-	658.29737	230.9
[M]+	637.32215	244.5
[M]-	637.32325	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.32998

248.1

[M+Na]+

660.31192

251.1

[M-H]-

636.31542

250.2

[M+NH4]+

655.35652

256.2

[M+K]+

676.28586

248.7

[M+H-H2O]+

620.31996

238.9

[M+HCOO]-

682.32090

242.7

[M+CH3COO]-

696.33655

261.5

[M+Na-2H]-

658.29737

230.9

[M]+

637.32215

244.5

[M]-

637.32325

244.5

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

Og-ps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe