PubChemLite - Pe-nme(16:1(9z)/14:1(9z)) (C36H68NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H68NO8P/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37-3)45-36(39)29-27-25-23-21-18-15-13-11-9-7-5-2/h11,13-14,16,34,37H,4-10,12,15,17-33H2,1-3H3,(H,40,41)/b13-11-,16-14-

InChIKey

SCKYVWOLESNZAT-IEFDFHFWSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-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]+	674.47554	268.7
[M+Na]+	696.45748	272.9
[M-H]-	672.46098	262.3
[M+NH4]+	691.50208	274.6
[M+K]+	712.43142	272.7
[M+H-H2O]+	656.46552	259.5
[M+HCOO]-	718.46646	271.7
[M+CH3COO]-	732.48211	275.5
[M+Na-2H]-	694.44293	249.3
[M]+	673.46771	265.6
[M]-	673.46881	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.47554

268.7

[M+Na]+

696.45748

272.9

[M-H]-

672.46098

262.3

[M+NH4]+

691.50208

274.6

[M+K]+

712.43142

272.7

[M+H-H2O]+

656.46552

259.5

[M+HCOO]-

718.46646

271.7

[M+CH3COO]-

732.48211

275.5

[M+Na-2H]-

694.44293

249.3

[M]+

673.46771

265.6

[M]-

673.46881

265.6

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

Pe-nme(16:1(9z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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