PubChemLite - Cerp(d18:1/24:1(15z)) (C42H82NO6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b18-17-,37-35+/t40-,41+/m0/s1

InChIKey

RURFWJXZZZCIOZ-KPEYJIHVSA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]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]+	728.59523	278.7
[M+Na]+	750.57717	280.2
[M-H]-	726.58067	267.0
[M+NH4]+	745.62177	277.9
[M+K]+	766.55111	283.3
[M+H-H2O]+	710.58521	266.2
[M+HCOO]-	772.58615	275.3
[M+CH3COO]-	786.60180	285.2
[M+Na-2H]-	748.56262	256.0
[M]+	727.58740	272.5
[M]-	727.58850	272.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.59523

278.7

[M+Na]+

750.57717

280.2

[M-H]-

726.58067

267.0

[M+NH4]+

745.62177

277.9

[M+K]+

766.55111

283.3

[M+H-H2O]+

710.58521

266.2

[M+HCOO]-

772.58615

275.3

[M+CH3COO]-

786.60180

285.2

[M+Na-2H]-

748.56262

256.0

[M]+

727.58740

272.5

[M]-

727.58850

272.5

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

Cerp(d18:1/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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