PubChemLite - (5s,6z,8e,10e,12r,14z)-5,12-dihydroxy-18-oxo-18-(2-sulfoethylamino)octadeca-6,8,10,14-tetraenoic acid (C20H31NO8S)

Structural Information

Molecular Formula

SMILES

C(C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)NCCS(=O)(=O)O)O)O)CC(=O)O

InChI

InChI=1S/C20H31NO8S/c22-17(9-4-1-2-5-10-18(23)12-8-14-20(25)26)11-6-3-7-13-19(24)21-15-16-30(27,28)29/h1-6,9-10,17-18,22-23H,7-8,11-16H2,(H,21,24)(H,25,26)(H,27,28,29)/b2-1+,6-3-,9-4+,10-5-/t17-,18+/m0/s1

InChIKey

ARKUDHPBKFIRSC-QHEGNWNOSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-18-oxo-18-(2-sulfoethylamino)octadeca-6,8,10,14-tetraenoic acid

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]+	446.18431	204.5
[M+Na]+	468.16625	209.4
[M-H]-	444.16975	203.8
[M+NH4]+	463.21085	205.0
[M+K]+	484.14019	204.2
[M+H-H2O]+	428.17429	200.7
[M+HCOO]-	490.17523	207.2
[M+CH3COO]-	504.19088	218.8
[M+Na-2H]-	466.15170	193.2
[M]+	445.17648	200.4
[M]-	445.17758	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18431

204.5

[M+Na]+

468.16625

209.4

[M-H]-

444.16975

203.8

[M+NH4]+

463.21085

205.0

[M+K]+

484.14019

204.2

[M+H-H2O]+

428.17429

200.7

[M+HCOO]-

490.17523

207.2

[M+CH3COO]-

504.19088

218.8

[M+Na-2H]-

466.15170

193.2

[M]+

445.17648

200.4

[M]-

445.17758

200.4

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

(5s,6z,8e,10e,12r,14z)-5,12-dihydroxy-18-oxo-18-(2-sulfoethylamino)octadeca-6,8,10,14-tetraenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe