PubChemLite - Pc(18:1(11z)/22:1(13z)) (C48H93NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h17,19-20,22,46H,6-16,18,21,23-45H2,1-5H3/p+1/b19-17-,22-20-/t46-/m1/s1

InChIKey

FMYLRXULDVDXKI-WQZYGQBESA-O

Compound name

2-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	843.67118	303.9
[M+Na]+	865.65312	305.1
[M-H]-	841.65662	296.2
[M+NH4]+	860.69772	312.4
[M+K]+	881.62706	309.9
[M+H-H2O]+	825.66116	288.4
[M+HCOO]-	887.66210	307.5
[M+CH3COO]-	901.67775	301.8
[M+Na-2H]-	863.63857	280.9
[M]+	842.66335	302.6
[M]-	842.66445	302.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.67118

303.9

[M+Na]+

865.65312

305.1

[M-H]-

841.65662

296.2

[M+NH4]+

860.69772

312.4

[M+K]+

881.62706

309.9

[M+H-H2O]+

825.66116

288.4

[M+HCOO]-

887.66210

307.5

[M+CH3COO]-

901.67775

301.8

[M+Na-2H]-

863.63857

280.9

[M]+

842.66335

302.6

[M]-

842.66445

302.6

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

Pc(18:1(11z)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe