PubChemLite - Ps(o-18:0/12:0) (C36H72NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h33-34H,3-32,37H2,1-2H3,(H,39,40)(H,41,42)/t33-,34+/m1/s1

InChIKey

DLCOCSWFUKNXGG-NOCHOARKSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-octadecoxypropoxy]-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]+	694.50173	268.4
[M+Na]+	716.48367	270.1
[M-H]-	692.48717	261.4
[M+NH4]+	711.52827	272.5
[M+K]+	732.45761	271.1
[M+H-H2O]+	676.49171	258.1
[M+HCOO]-	738.49265	264.6
[M+CH3COO]-	752.50830	278.4
[M+Na-2H]-	714.46912	247.6
[M]+	693.49390	264.4
[M]-	693.49500	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.50173

268.4

[M+Na]+

716.48367

270.1

[M-H]-

692.48717

261.4

[M+NH4]+

711.52827

272.5

[M+K]+

732.45761

271.1

[M+H-H2O]+

676.49171

258.1

[M+HCOO]-

738.49265

264.6

[M+CH3COO]-

752.50830

278.4

[M+Na-2H]-

714.46912

247.6

[M]+

693.49390

264.4

[M]-

693.49500

264.4

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

Ps(o-18:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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