PubChemLite - Ps(p-18:0/16:1(9z)) (C40H76NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,33,37-38H,3-13,15,17-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b16-14-,33-31-/t37-,38+/m1/s1

InChIKey

IVVIRITURRTORR-YSPYGXPCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]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]+	746.53304	276.8
[M+Na]+	768.51498	279.1
[M-H]-	744.51848	269.9
[M+NH4]+	763.55958	281.5
[M+K]+	784.48892	280.8
[M+H-H2O]+	728.52302	266.3
[M+HCOO]-	790.52396	273.2
[M+CH3COO]-	804.53961	286.6
[M+Na-2H]-	766.50043	255.5
[M]+	745.52521	272.8
[M]-	745.52631	272.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.53304

276.8

[M+Na]+

768.51498

279.1

[M-H]-

744.51848

269.9

[M+NH4]+

763.55958

281.5

[M+K]+

784.48892

280.8

[M+H-H2O]+

728.52302

266.3

[M+HCOO]-

790.52396

273.2

[M+CH3COO]-

804.53961

286.6

[M+Na-2H]-

766.50043

255.5

[M]+

745.52521

272.8

[M]-

745.52631

272.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe