PubChemLite - Refchem:681865 (C47H85O13P)

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)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

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

InChIKey

ZUGLBBVIAIBIKG-BZXCBJNASA-N

Compound name

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-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:681865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe