PubChemLite - Pi(18:0/18:1(9z)) (C45H85O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C45H85O13P/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/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40?,41-,42+,43-,44-,45?/m1/s1

InChIKey

YOBFISPJJWPPTK-BLPHCTTOSA-N

Compound name

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 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]+	865.58003	303.2
[M+Na]+	887.56197	297.1
[M-H]-	863.56547	294.4
[M+NH4]+	882.60657	302.5
[M+K]+	903.53591	301.3
[M+H-H2O]+	847.57001	289.0
[M+HCOO]-	909.57095	301.1
[M+CH3COO]-	923.58660	299.4
[M+Na-2H]-	885.54742	275.0
[M]+	864.57220	300.0
[M]-	864.57330	300.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.58003

303.2

[M+Na]+

887.56197

297.1

[M-H]-

863.56547

294.4

[M+NH4]+

882.60657

302.5

[M+K]+

903.53591

301.3

[M+H-H2O]+

847.57001

289.0

[M+HCOO]-

909.57095

301.1

[M+CH3COO]-

923.58660

299.4

[M+Na-2H]-

885.54742

275.0

[M]+

864.57220

300.0

[M]-

864.57330

300.0

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

Pi(18:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe