PubChemLite - Pe-nme2(14:0/14:1(9z)) (C35H68NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C35H68NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36(3)4)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-2/h12,14,33H,5-11,13,15-32H2,1-4H3,(H,39,40)/b14-12-

InChIKey

YWIKRSVOMLSDNX-OWBHPGMISA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] tetradecanoate

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	268.9
[M+Na]+	684.45748	274.2
[M-H]-	660.46098	264.0
[M+NH4]+	679.50208	278.4
[M+K]+	700.43142	274.5
[M+H-H2O]+	644.46552	261.5
[M+HCOO]-	706.46646	270.7
[M+CH3COO]-	720.48211	276.8
[M+Na-2H]-	682.44293	250.8
[M]+	661.46771	267.5
[M]-	661.46881	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.47554

268.9

[M+Na]+

684.45748

274.2

[M-H]-

660.46098

264.0

[M+NH4]+

679.50208

278.4

[M+K]+

700.43142

274.5

[M+H-H2O]+

644.46552

261.5

[M+HCOO]-

706.46646

270.7

[M+CH3COO]-

720.48211

276.8

[M+Na-2H]-

682.44293

250.8

[M]+

661.46771

267.5

[M]-

661.46881

267.5

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

Pe-nme2(14:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe