PubChemLite - Refchem:669558 (C47H83O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O

InChI

InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(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)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47?/m1/s1

InChIKey

CBYJKEBKBMWPMN-NSAANSAKSA-N

Compound name

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	887.56438	302.5
[M+Na]+	909.54632	298.0
[M-H]-	885.54982	295.5
[M+NH4]+	904.59092	302.8
[M+K]+	925.52026	301.5
[M+H-H2O]+	869.55436	288.4
[M+HCOO]-	931.55530	302.4
[M+CH3COO]-	945.57095	301.7
[M+Na-2H]-	907.53177	275.3
[M]+	886.55655	299.2
[M]-	886.55765	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.56438

302.5

[M+Na]+

909.54632

298.0

[M-H]-

885.54982

295.5

[M+NH4]+

904.59092

302.8

[M+K]+

925.52026

301.5

[M+H-H2O]+

869.55436

288.4

[M+HCOO]-

931.55530

302.4

[M+CH3COO]-

945.57095

301.7

[M+Na-2H]-

907.53177

275.3

[M]+

886.55655

299.2

[M]-

886.55765

299.2

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

Refchem:669558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe