PubChemLite - Ps(19:0/17:0) (C42H82NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1

InChIKey

ZEBPAELBSPEZJD-RGULYWFUSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-nonadecanoyloxypropoxy]-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]+	792.57488	288.9
[M+Na]+	814.55682	290.2
[M-H]-	790.56032	282.5
[M+NH4]+	809.60142	295.6
[M+K]+	830.53076	293.6
[M+H-H2O]+	774.56486	278.8
[M+HCOO]-	836.56580	281.1
[M+CH3COO]-	850.58145	295.2
[M+Na-2H]-	812.54227	266.5
[M]+	791.56705	286.5
[M]-	791.56815	286.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.57488

288.9

[M+Na]+

814.55682

290.2

[M-H]-

790.56032

282.5

[M+NH4]+

809.60142

295.6

[M+K]+

830.53076

293.6

[M+H-H2O]+

774.56486

278.8

[M+HCOO]-

836.56580

281.1

[M+CH3COO]-

850.58145

295.2

[M+Na-2H]-

812.54227

266.5

[M]+

791.56705

286.5

[M]-

791.56815

286.5

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

Ps(19:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe