PubChemLite - Mfcd00135191 (C44H85NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1

InChIKey

SNKAWJBJQDLSFF-NVKMUCNASA-O

Compound name

2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-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]+	787.60854	290.2
[M+Na]+	809.59048	292.4
[M+NH4]+	804.63508	267.2
[M+K]+	825.56442	297.7
[M-H]-	785.59398	284.4
[M+Na-2H]-	807.57593	277.6
[M]+	786.60071	290.2
[M]-	786.60181	290.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.60854

290.2

[M+Na]+

809.59048

292.4

[M+NH4]+

804.63508

267.2

[M+K]+

825.56442

297.7

[M-H]-

785.59398

284.4

[M+Na-2H]-

807.57593

277.6

[M]+

786.60071

290.2

[M]-

786.60181

290.2

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

Mfcd00135191

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe