PubChemLite - Refchem:745475 (C45H81O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40-45,48-52H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-/t37-,40?,41-,42?,43?,44?,45?/m1/s1

InChIKey

VZEJFGXIOVVAES-KQIHDRGYSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-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]+	861.54878	298.5
[M+Na]+	883.53072	293.7
[M-H]-	859.53422	291.4
[M+NH4]+	878.57532	298.5
[M+K]+	899.50466	296.9
[M+H-H2O]+	843.53876	284.5
[M+HCOO]-	905.53970	298.3
[M+CH3COO]-	919.55535	297.6
[M+Na-2H]-	881.51617	271.5
[M]+	860.54095	295.0
[M]-	860.54205	295.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.54878

298.5

[M+Na]+

883.53072

293.7

[M-H]-

859.53422

291.4

[M+NH4]+

878.57532

298.5

[M+K]+

899.50466

296.9

[M+H-H2O]+

843.53876

284.5

[M+HCOO]-

905.53970

298.3

[M+CH3COO]-

919.55535

297.6

[M+Na-2H]-

881.51617

271.5

[M]+

860.54095

295.0

[M]-

860.54205

295.0

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

Refchem:745475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe