PubChemLite - Ps(16:0/14:0) (C36H70NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H70NO10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-20-17-14-12-10-8-6-4-2/h32-33H,3-31,37H2,1-2H3,(H,40,41)(H,42,43)/t32-,33+/m1/s1

InChIKey

IXMLPLRKGNKFMP-SAIUNTKASA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-tetradecanoyloxypropoxy]-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]+	708.48103	269.6
[M+Na]+	730.46297	271.9
[M-H]-	706.46647	265.5
[M+NH4]+	725.50757	276.3
[M+K]+	746.43691	272.8
[M+H-H2O]+	690.47101	260.0
[M+HCOO]-	752.47195	264.2
[M+CH3COO]-	766.48760	279.6
[M+Na-2H]-	728.44842	249.6
[M]+	707.47320	266.4
[M]-	707.47430	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.48103

269.6

[M+Na]+

730.46297

271.9

[M-H]-

706.46647

265.5

[M+NH4]+

725.50757

276.3

[M+K]+

746.43691

272.8

[M+H-H2O]+

690.47101

260.0

[M+HCOO]-

752.47195

264.2

[M+CH3COO]-

766.48760

279.6

[M+Na-2H]-

728.44842

249.6

[M]+

707.47320

266.4

[M]-

707.47430

266.4

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

Ps(16:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe