PubChemLite - Cerp(d18:1/26:1(17z)) (C46H90NO6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/b19-17-,41-39+/t44-,45+/m0/s1

InChIKey

GYHZLVGNXJLGPV-PLQASZCNSA-N

Compound name

[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyicos-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]+	784.65788	291.1
[M+Na]+	806.63982	291.8
[M-H]-	782.64332	277.8
[M+NH4]+	801.68442	290.2
[M+K]+	822.61376	296.6
[M+H-H2O]+	766.64786	278.1
[M+HCOO]-	828.64880	286.1
[M+CH3COO]-	842.66445	295.8
[M+Na-2H]-	804.62527	266.9
[M]+	783.65005	285.2
[M]-	783.65115	285.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.65788

291.1

[M+Na]+

806.63982

291.8

[M-H]-

782.64332

277.8

[M+NH4]+

801.68442

290.2

[M+K]+

822.61376

296.6

[M+H-H2O]+

766.64786

278.1

[M+HCOO]-

828.64880

286.1

[M+CH3COO]-

842.66445

295.8

[M+Na-2H]-

804.62527

266.9

[M]+

783.65005

285.2

[M]-

783.65115

285.2

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

Cerp(d18:1/26:1(17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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