PubChemLite - Pe-nme(14:1(9z)/18:3(6z,9z,12z)) (C38H68NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H68NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39-3)34-44-37(40)30-28-26-24-22-20-15-13-11-9-7-5-2/h11-14,17-18,21,23,36,39H,4-10,15-16,19-20,22,24-35H2,1-3H3,(H,42,43)/b13-11-,14-12-,18-17-,23-21-

InChIKey

NMLMQJFXESKINH-ZALPGYPVSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	698.47554	271.5
[M+Na]+	720.45748	276.5
[M-H]-	696.46098	266.0
[M+NH4]+	715.50208	277.9
[M+K]+	736.43142	276.2
[M+H-H2O]+	680.46552	262.2
[M+HCOO]-	742.46646	275.4
[M+CH3COO]-	756.48211	278.4
[M+Na-2H]-	718.44293	252.3
[M]+	697.46771	268.1
[M]-	697.46881	268.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.47554

271.5

[M+Na]+

720.45748

276.5

[M-H]-

696.46098

266.0

[M+NH4]+

715.50208

277.9

[M+K]+

736.43142

276.2

[M+H-H2O]+

680.46552

262.2

[M+HCOO]-

742.46646

275.4

[M+CH3COO]-

756.48211

278.4

[M+Na-2H]-

718.44293

252.3

[M]+

697.46771

268.1

[M]-

697.46881

268.1

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)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe