PubChemLite - Schembl29663627 (C38H74O13P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C38H74O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39H,3-13,15,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/b16-14-/t35-,36+/m0/s1

InChIKey

RCAKEXBGCGLMOX-DCQLZOMZSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] hexadecanoate

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]+	801.46773	293.1
[M+Na]+	823.44967	289.1
[M-H]-	799.45317	288.0
[M+NH4]+	818.49427	299.6
[M+K]+	839.42361	291.7
[M+H-H2O]+	783.45771	273.3
[M+HCOO]-	845.45865	289.5
[M+CH3COO]-	859.47430	285.8
[M+Na-2H]-	821.43512	266.8
[M]+	800.45990	293.9
[M]-	800.46100	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.46773

293.1

[M+Na]+

823.44967

289.1

[M-H]-

799.45317

288.0

[M+NH4]+

818.49427

299.6

[M+K]+

839.42361

291.7

[M+H-H2O]+

783.45771

273.3

[M+HCOO]-

845.45865

289.5

[M+CH3COO]-

859.47430

285.8

[M+Na-2H]-

821.43512

266.8

[M]+

800.45990

293.9

[M]-

800.46100

293.9

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

Schembl29663627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe