PubChemLite - Ps(16:1(9z)/16:1(9z)) (C38H70NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,34-35H,3-12,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/b15-13-,16-14-/t34-,35+/m1/s1

InChIKey

SYAYTZJXUCQTMJ-XOZMKWGESA-N

Compound name

(2S)-2-amino-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-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]+	732.48103	271.8
[M+Na]+	754.46297	275.0
[M-H]-	730.46647	268.6
[M+NH4]+	749.50757	279.2
[M+K]+	770.43691	275.8
[M+H-H2O]+	714.47101	262.2
[M+HCOO]-	776.47195	267.3
[M+CH3COO]-	790.48760	282.5
[M+Na-2H]-	752.44842	252.1
[M]+	731.47320	268.5
[M]-	731.47430	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.48103

271.8

[M+Na]+

754.46297

275.0

[M-H]-

730.46647

268.6

[M+NH4]+

749.50757

279.2

[M+K]+

770.43691

275.8

[M+H-H2O]+

714.47101

262.2

[M+HCOO]-

776.47195

267.3

[M+CH3COO]-

790.48760

282.5

[M+Na-2H]-

752.44842

252.1

[M]+

731.47320

268.5

[M]-

731.47430

268.5

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

Ps(16:1(9z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe