PubChemLite - Pe-cer(d16:2(4e,6e)/24:1(15z)) (C42H81N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC/C=C/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,29,31,33,35,40-41,45H,3-15,18-28,30,32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b17-16-,31-29+,35-33+/t40-,41+/m0/s1

InChIKey

CQKXJYQFNKJIIB-DHAHJBKASA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]hexadeca-4,6-dienyl] 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]+	741.59053	278.7
[M+Na]+	763.57247	282.7
[M-H]-	739.57597	270.0
[M+NH4]+	758.61707	278.6
[M+K]+	779.54641	284.0
[M+H-H2O]+	723.58051	266.0
[M+HCOO]-	785.58145	275.1
[M+CH3COO]-	799.59710	290.9
[M+Na-2H]-	761.55792	256.9
[M]+	740.58270	270.3
[M]-	740.58380	270.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.59053

278.7

[M+Na]+

763.57247

282.7

[M-H]-

739.57597

270.0

[M+NH4]+

758.61707

278.6

[M+K]+

779.54641

284.0

[M+H-H2O]+

723.58051

266.0

[M+HCOO]-

785.58145

275.1

[M+CH3COO]-

799.59710

290.9

[M+Na-2H]-

761.55792

256.9

[M]+

740.58270

270.3

[M]-

740.58380

270.3

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

Pe-cer(d16:2(4e,6e)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe