PubChemLite - Ps(o-16:0/18:1(9z)) (C40H78NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H78NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,37-38H,3-16,18,20-36,41H2,1-2H3,(H,43,44)(H,45,46)/b19-17-/t37-,38+/m1/s1

InChIKey

UDEJBAWRBBYBQH-LWWJFRCZSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-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]+	748.54872	279.1
[M+Na]+	770.53066	280.7
[M-H]-	746.53416	271.3
[M+NH4]+	765.57526	283.4
[M+K]+	786.50460	282.9
[M+H-H2O]+	730.53870	268.4
[M+HCOO]-	792.53964	274.6
[M+CH3COO]-	806.55529	287.8
[M+Na-2H]-	768.51611	257.2
[M]+	747.54089	275.3
[M]-	747.54199	275.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.54872

279.1

[M+Na]+

770.53066

280.7

[M-H]-

746.53416

271.3

[M+NH4]+

765.57526

283.4

[M+K]+

786.50460

282.9

[M+H-H2O]+

730.53870

268.4

[M+HCOO]-

792.53964

274.6

[M+CH3COO]-

806.55529

287.8

[M+Na-2H]-

768.51611

257.2

[M]+

747.54089

275.3

[M]-

747.54199

275.3

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

Ps(o-16:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe