PubChemLite - Pe-nme(14:1(9z)/15:0) (C35H68NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C35H68NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36-3)31-41-34(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h11,13,33,36H,4-10,12,14-32H2,1-3H3,(H,39,40)/b13-11-

InChIKey

OHIVQJKNXYLPLM-QBFSEMIESA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] pentadecanoate

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]+	662.47554	267.5
[M+Na]+	684.45748	271.2
[M-H]-	660.46098	260.6
[M+NH4]+	679.50208	273.0
[M+K]+	700.43142	271.0
[M+H-H2O]+	644.46552	258.3
[M+HCOO]-	706.46646	269.9
[M+CH3COO]-	720.48211	274.0
[M+Na-2H]-	682.44293	248.0
[M]+	661.46771	264.4
[M]-	661.46881	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.47554

267.5

[M+Na]+

684.45748

271.2

[M-H]-

660.46098

260.6

[M+NH4]+

679.50208

273.0

[M+K]+

700.43142

271.0

[M+H-H2O]+

644.46552

258.3

[M+HCOO]-

706.46646

269.9

[M+CH3COO]-

720.48211

274.0

[M+Na-2H]-

682.44293

248.0

[M]+

661.46771

264.4

[M]-

661.46881

264.4

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

Pe-nme(14:1(9z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe