PubChemLite - Pe(p-18:1(9z)/18:0) (C41H80NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,33,36,40H,3-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17-,36-33-/t40-/m1/s1

InChIKey

OBAAWAYLQLYWNN-KHFVPPDWSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] octadecanoate

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]+	730.57454	278.9
[M+Na]+	752.55648	282.4
[M+NH4]+	747.60108	282.4
[M+K]+	768.53042	282.6
[M-H]-	728.55998	267.0
[M+Na-2H]-	750.54193	277.8
[M]+	729.56671	276.9
[M]-	729.56781	276.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.57454

278.9

[M+Na]+

752.55648

282.4

[M+NH4]+

747.60108

282.4

[M+K]+

768.53042

282.6

[M-H]-

728.55998

267.0

[M+Na-2H]-

750.54193

277.8

[M]+

729.56671

276.9

[M]-

729.56781

276.9

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

Pe(p-18:1(9z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe