PubChemLite - Ps(18:0/17:0) (C41H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C41H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)/t37-,38+/m1/s1

InChIKey

ZWEJKPNJCSNAKM-AMAPPZPBSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-octadecanoyloxypropoxy]-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]+	778.55928	285.8
[M+Na]+	800.54122	287.2
[M-H]-	776.54472	279.7
[M+NH4]+	795.58582	292.4
[M+K]+	816.51516	290.2
[M+H-H2O]+	760.54926	275.7
[M+HCOO]-	822.55020	278.3
[M+CH3COO]-	836.56585	292.6
[M+Na-2H]-	798.52667	263.7
[M]+	777.55145	283.2
[M]-	777.55255	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.55928

285.8

[M+Na]+

800.54122

287.2

[M-H]-

776.54472

279.7

[M+NH4]+

795.58582

292.4

[M+K]+

816.51516

290.2

[M+H-H2O]+

760.54926

275.7

[M+HCOO]-

822.55020

278.3

[M+CH3COO]-

836.56585

292.6

[M+Na-2H]-

798.52667

263.7

[M]+

777.55145

283.2

[M]-

777.55255

283.2

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

Ps(18:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe