PubChemLite - Cerp(d18:1/20:0) (C38H76NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/b33-31+/t36-,37+/m0/s1

InChIKey

QDXTYNOQCQVNET-NUKVNZTCSA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enyl] dihydrogen phosphate

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]+	674.54828	268.5
[M+Na]+	696.53022	270.0
[M-H]-	672.53372	257.4
[M+NH4]+	691.57482	267.4
[M+K]+	712.50416	271.9
[M+H-H2O]+	656.53826	256.2
[M+HCOO]-	718.53920	265.7
[M+CH3COO]-	732.55485	275.6
[M+Na-2H]-	694.51567	246.8
[M]+	673.54045	262.2
[M]-	673.54155	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.54828

268.5

[M+Na]+

696.53022

270.0

[M-H]-

672.53372

257.4

[M+NH4]+

691.57482

267.4

[M+K]+

712.50416

271.9

[M+H-H2O]+

656.53826

256.2

[M+HCOO]-

718.53920

265.7

[M+CH3COO]-

732.55485

275.6

[M+Na-2H]-

694.51567

246.8

[M]+

673.54045

262.2

[M]-

673.54155

262.2

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

Cerp(d18:1/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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