PubChemLite - Chebi:185063 (C34H64NO8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C34H64NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35-3)43-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h10-13,32,35H,4-9,14-31H2,1-3H3,(H,38,39)/b12-10-,13-11-

InChIKey

HKRDLLPZKPKLLN-MIMPSMLTSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetradec-9-enoate

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]+	646.44423	262.0
[M+Na]+	668.42617	266.6
[M-H]-	644.42967	256.4
[M+NH4]+	663.47077	267.9
[M+K]+	684.40011	265.5
[M+H-H2O]+	628.43421	253.0
[M+HCOO]-	690.43515	265.8
[M+CH3COO]-	704.45080	270.0
[M+Na-2H]-	666.41162	243.5
[M]+	645.43640	258.8
[M]-	645.43750	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.44423

262.0

[M+Na]+

668.42617

266.6

[M-H]-

644.42967

256.4

[M+NH4]+

663.47077

267.9

[M+K]+

684.40011

265.5

[M+H-H2O]+

628.43421

253.0

[M+HCOO]-

690.43515

265.8

[M+CH3COO]-

704.45080

270.0

[M+Na-2H]-

666.41162

243.5

[M]+

645.43640

258.8

[M]-

645.43750

258.8

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

Chebi:185063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe