PubChemLite - Pc(o-14:0/16:1(9z)) (C38H77NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39(3,4)5)35-43-33-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,37H,6-15,17,19-36H2,1-5H3/p+1/b18-16-/t37-/m1/s1

InChIKey

ZCNUNZUDXNSNRZ-WTWBAFHPSA-O

Compound name

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecoxypropoxy]-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]+	691.55104	274.6
[M+Na]+	713.53298	276.5
[M-H]-	689.53648	266.9
[M+NH4]+	708.57758	280.3
[M+K]+	729.50692	277.6
[M+H-H2O]+	673.54102	259.3
[M+HCOO]-	735.54196	283.1
[M+CH3COO]-	749.55761	276.3
[M+Na-2H]-	711.51843	254.2
[M]+	690.54321	272.1
[M]-	690.54431	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.55104

274.6

[M+Na]+

713.53298

276.5

[M-H]-

689.53648

266.9

[M+NH4]+

708.57758

280.3

[M+K]+

729.50692

277.6

[M+H-H2O]+

673.54102

259.3

[M+HCOO]-

735.54196

283.1

[M+CH3COO]-

749.55761

276.3

[M+Na-2H]-

711.51843

254.2

[M]+

690.54321

272.1

[M]-

690.54431

272.1

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

Pc(o-14:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe