PubChemLite - Schembl173282 (C47H89O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C47H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-44H2,1-2H3,(H2,50,51,52)/b19-17-,20-18-/t45-/m1/s1

InChIKey

OSFXSPYNJAQMML-BVVJDWBDSA-N

Compound name

[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

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]+	813.63678	296.1
[M+Na]+	835.61872	296.4
[M-H]-	811.62222	282.8
[M+NH4]+	830.66332	300.4
[M+K]+	851.59266	301.8
[M+H-H2O]+	795.62676	285.7
[M+HCOO]-	857.62770	295.2
[M+CH3COO]-	871.64335	297.3
[M+Na-2H]-	833.60417	272.3
[M]+	812.62895	295.0
[M]-	812.63005	295.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.63678

296.1

[M+Na]+

835.61872

296.4

[M-H]-

811.62222

282.8

[M+NH4]+

830.66332

300.4

[M+K]+

851.59266

301.8

[M+H-H2O]+

795.62676

285.7

[M+HCOO]-

857.62770

295.2

[M+CH3COO]-

871.64335

297.3

[M+Na-2H]-

833.60417

272.3

[M]+

812.62895

295.0

[M]-

812.63005

295.0

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

Schembl173282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe