PubChemLite - Ps(o-18:0/13:0) (C37H74NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C37H74NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-44-31-34(32-45-48(42,43)46-33-35(38)37(40)41)47-36(39)29-27-25-23-21-14-12-10-8-6-4-2/h34-35H,3-33,38H2,1-2H3,(H,40,41)(H,42,43)/t34-,35+/m1/s1

InChIKey

SRKPDRFCDRFIFT-GPOMZPHUSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecoxy-2-tridecanoyloxypropoxy]phosphoryl]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]+	708.51741	271.7
[M+Na]+	730.49935	273.2
[M-H]-	706.50285	264.3
[M+NH4]+	725.54395	275.7
[M+K]+	746.47329	274.6
[M+H-H2O]+	690.50739	261.3
[M+HCOO]-	752.50833	267.5
[M+CH3COO]-	766.52398	281.0
[M+Na-2H]-	728.48480	250.5
[M]+	707.50958	267.7
[M]-	707.51068	267.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.51741

271.7

[M+Na]+

730.49935

273.2

[M-H]-

706.50285

264.3

[M+NH4]+

725.54395

275.7

[M+K]+

746.47329

274.6

[M+H-H2O]+

690.50739

261.3

[M+HCOO]-

752.50833

267.5

[M+CH3COO]-

766.52398

281.0

[M+Na-2H]-

728.48480

250.5

[M]+

707.50958

267.7

[M]-

707.51068

267.7

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

Ps(o-18:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe