PubChemLite - Ps(p-16:0/13:0) (C35H68NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C35H68NO9P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-42-29-32(30-43-46(40,41)44-31-33(36)35(38)39)45-34(37)27-25-23-21-19-14-12-10-8-6-4-2/h26,28,32-33H,3-25,27,29-31,36H2,1-2H3,(H,38,39)(H,40,41)/b28-26-/t32-,33+/m1/s1

InChIKey

OXGZETUPCROIDN-MGBAONRBSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-tridecanoyloxypropoxy]-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]+	678.47048	262.8
[M+Na]+	700.45242	265.3
[M-H]-	676.45592	257.0
[M+NH4]+	695.49702	267.2
[M+K]+	716.42636	265.4
[M+H-H2O]+	660.46046	252.7
[M+HCOO]-	722.46140	260.3
[M+CH3COO]-	736.47705	274.5
[M+Na-2H]-	698.43787	243.0
[M]+	677.46265	258.5
[M]-	677.46375	258.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.47048

262.8

[M+Na]+

700.45242

265.3

[M-H]-

676.45592

257.0

[M+NH4]+

695.49702

267.2

[M+K]+

716.42636

265.4

[M+H-H2O]+

660.46046

252.7

[M+HCOO]-

722.46140

260.3

[M+CH3COO]-

736.47705

274.5

[M+Na-2H]-

698.43787

243.0

[M]+

677.46265

258.5

[M]-

677.46375

258.5

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

Ps(p-16:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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