PubChemLite - Pi(18:0/18:0) (C45H87O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45?/m1/s1

InChIKey

FQZQXPXKJFOAGE-KICCZPNWSA-N

Compound name

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

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]+	867.59572	305.6
[M+Na]+	889.57766	299.0
[M-H]-	865.58116	296.0
[M+NH4]+	884.62226	304.6
[M+K]+	905.55160	303.6
[M+H-H2O]+	849.58570	291.4
[M+HCOO]-	911.58664	302.7
[M+CH3COO]-	925.60229	300.4
[M+Na-2H]-	887.56311	276.9
[M]+	866.58789	302.7
[M]-	866.58899	302.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.59572

305.6

[M+Na]+

889.57766

299.0

[M-H]-

865.58116

296.0

[M+NH4]+

884.62226

304.6

[M+K]+

905.55160

303.6

[M+H-H2O]+

849.58570

291.4

[M+HCOO]-

911.58664

302.7

[M+CH3COO]-

925.60229

300.4

[M+Na-2H]-

887.56311

276.9

[M]+

866.58789

302.7

[M]-

866.58899

302.7

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

Pi(18:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe