PubChemLite - Phosphatidylinositol(18:1/18:1) (C45H83O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C45H83O13P/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/h17-20,37,40-45,48-52H,3-16,21-36H2,1-2H3,(H,53,54)/b19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45?/m1/s1

InChIKey

LALGUHSIWLNTNW-HBQZPISHSA-N

Compound name

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-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]+	863.56438	300.8
[M+Na]+	885.54632	295.4
[M-H]-	861.54982	292.9
[M+NH4]+	880.59092	300.5
[M+K]+	901.52026	299.1
[M+H-H2O]+	845.55436	286.7
[M+HCOO]-	907.55530	299.7
[M+CH3COO]-	921.57095	298.5
[M+Na-2H]-	883.53177	273.2
[M]+	862.55655	297.5
[M]-	862.55765	297.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.56438

300.8

[M+Na]+

885.54632

295.4

[M-H]-

861.54982

292.9

[M+NH4]+

880.59092

300.5

[M+K]+

901.52026

299.1

[M+H-H2O]+

845.55436

286.7

[M+HCOO]-

907.55530

299.7

[M+CH3COO]-

921.57095

298.5

[M+Na-2H]-

883.53177

273.2

[M]+

862.55655

297.5

[M]-

862.55765

297.5

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

Phosphatidylinositol(18:1/18:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe