PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/14:1(9z)) (C40H68NO8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC

InChI

InChI=1S/C40H68NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-22-15-13-11-9-7-5-2/h6,8,11-14,17-18,20-21,24,26,38,41H,4-5,7,9-10,15-16,19,22-23,25,27-37H2,1-3H3,(H,44,45)/b8-6-,13-11-,14-12-,18-17-,21-20-,26-24-

InChIKey

BABPEMYAJDMFGG-SOKWAZGGSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	722.47554	274.5
[M+Na]+	744.45748	280.4
[M-H]-	720.46098	269.9
[M+NH4]+	739.50208	281.6
[M+K]+	760.43142	280.0
[M+H-H2O]+	704.46552	265.1
[M+HCOO]-	766.46646	279.3
[M+CH3COO]-	780.48211	281.3
[M+Na-2H]-	742.44293	255.5
[M]+	721.46771	270.8
[M]-	721.46881	270.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.47554

274.5

[M+Na]+

744.45748

280.4

[M-H]-

720.46098

269.9

[M+NH4]+

739.50208

281.6

[M+K]+

760.43142

280.0

[M+H-H2O]+

704.46552

265.1

[M+HCOO]-

766.46646

279.3

[M+CH3COO]-

780.48211

281.3

[M+Na-2H]-

742.44293

255.5

[M]+

721.46771

270.8

[M]-

721.46881

270.8

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

Pe-nme(20:5(5z,8z,11z,14z,17z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe