PubChemLite - Pe-cer(d14:1/22:0) (C38H77N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O

InChI

InChI=1S/C38H77N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h29,31,36-37,41H,3-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b31-29+/t36-,37+/m0/s1

InChIKey

INTONJGGXIKSRI-YPDYIYJKSA-N

Compound name

2-aminoethyl [(E,2S,3R)-2-(docosanoylamino)-3-hydroxytetradec-4-enyl] hydrogen 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]+	689.55922	271.1
[M+Na]+	711.54116	274.5
[M-H]-	687.54466	262.2
[M+NH4]+	706.58576	270.3
[M+K]+	727.51510	275.0
[M+H-H2O]+	671.54920	258.5
[M+HCOO]-	733.55014	267.2
[M+CH3COO]-	747.56579	282.6
[M+Na-2H]-	709.52661	249.7
[M]+	688.55139	262.8
[M]-	688.55249	262.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.55922

271.1

[M+Na]+

711.54116

274.5

[M-H]-

687.54466

262.2

[M+NH4]+

706.58576

270.3

[M+K]+

727.51510

275.0

[M+H-H2O]+

671.54920

258.5

[M+HCOO]-

733.55014

267.2

[M+CH3COO]-

747.56579

282.6

[M+Na-2H]-

709.52661

249.7

[M]+

688.55139

262.8

[M]-

688.55249

262.8

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

Pe-cer(d14:1/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe