PubChemLite - Refchem:773194 (C47H85O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O

InChI

InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42-47,50-54H,3-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-/t39-,42?,43-,44+,45-,46-,47?/m1/s1

InChIKey

MHKWHDPIKFAACP-DAXMFMIASA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

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]+	889.58003	304.7
[M+Na]+	911.56197	299.5
[M-H]-	887.56547	296.9
[M+NH4]+	906.60657	304.7
[M+K]+	927.53591	303.6
[M+H-H2O]+	871.57001	290.5
[M+HCOO]-	933.57095	303.7
[M+CH3COO]-	947.58660	302.6
[M+Na-2H]-	909.54742	276.9
[M]+	888.57220	301.6
[M]-	888.57330	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

889.58003

304.7

[M+Na]+

911.56197

299.5

[M-H]-

887.56547

296.9

[M+NH4]+

906.60657

304.7

[M+K]+

927.53591

303.6

[M+H-H2O]+

871.57001

290.5

[M+HCOO]-

933.57095

303.7

[M+CH3COO]-

947.58660

302.6

[M+Na-2H]-

909.54742

276.9

[M]+

888.57220

301.6

[M]-

888.57330

301.6

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

Refchem:773194

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe