PubChemLite - Refchem:665773 (C47H81O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=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/C47H81O13P/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/h11,13,17-19,21-23,27,29,39,42-47,50-54H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47?/m1/s1

InChIKey

WDEXQPPLSHRNLR-NVCSOJBGSA-N

Compound name

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (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]+	885.54878	300.5
[M+Na]+	907.53072	296.5
[M-H]-	883.53422	294.3
[M+NH4]+	902.57532	301.1
[M+K]+	923.50466	299.6
[M+H-H2O]+	867.53876	286.4
[M+HCOO]-	929.53970	301.1
[M+CH3COO]-	943.55535	300.8
[M+Na-2H]-	905.51617	273.7
[M]+	884.54095	297.0
[M]-	884.54205	297.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.54878

300.5

[M+Na]+

907.53072

296.5

[M-H]-

883.53422

294.3

[M+NH4]+

902.57532

301.1

[M+K]+

923.50466

299.6

[M+H-H2O]+

867.53876

286.4

[M+HCOO]-

929.53970

301.1

[M+CH3COO]-

943.55535

300.8

[M+Na-2H]-

905.51617

273.7

[M]+

884.54095

297.0

[M]-

884.54205

297.0

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

Refchem:665773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe