PubChemLite - Pi(17:0/20:4(5z,8z,11z,14z)) (C46H81O13P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,38,41-46,49-53H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41?,42-,43?,44?,45?,46?/m1/s1

InChIKey

IVKFRZJXXGDYJH-YAOSNULYSA-N

Compound name

[(2R)-1-heptadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (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]+	873.54878	299.5
[M+Na]+	895.53072	295.1
[M-H]-	871.53422	292.8
[M+NH4]+	890.57532	299.8
[M+K]+	911.50466	298.2
[M+H-H2O]+	855.53876	285.4
[M+HCOO]-	917.53970	299.7
[M+CH3COO]-	931.55535	299.2
[M+Na-2H]-	893.51617	272.6
[M]+	872.54095	296.0
[M]-	872.54205	296.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.54878

299.5

[M+Na]+

895.53072

295.1

[M-H]-

871.53422

292.8

[M+NH4]+

890.57532

299.8

[M+K]+

911.50466

298.2

[M+H-H2O]+

855.53876

285.4

[M+HCOO]-

917.53970

299.7

[M+CH3COO]-

931.55535

299.2

[M+Na-2H]-

893.51617

272.6

[M]+

872.54095

296.0

[M]-

872.54205

296.0

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

Pi(17:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe