PubChemLite - N-[12(s)-hydroperoxy-(5z,8z,10e,14z)-icosatetraenoyl]taurine(1-) (C22H37NO6S)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O)OO

InChI

InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1

InChIKey

SSECKXODJGCASI-KUJNIBRASA-N

Compound name

2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonic 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]+	444.24144	209.9
[M+Na]+	466.22338	219.2
[M-H]-	442.22688	207.6
[M+NH4]+	461.26798	213.2
[M+K]+	482.19732	202.7
[M+H-H2O]+	426.23142	202.2
[M+HCOO]-	488.23236	222.2
[M+CH3COO]-	502.24801	223.6
[M+Na-2H]-	464.20883	205.0
[M]+	443.23361	211.1
[M]-	443.23471	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.24144

209.9

[M+Na]+

466.22338

219.2

[M-H]-

442.22688

207.6

[M+NH4]+

461.26798

213.2

[M+K]+

482.19732

202.7

[M+H-H2O]+

426.23142

202.2

[M+HCOO]-

488.23236

222.2

[M+CH3COO]-

502.24801

223.6

[M+Na-2H]-

464.20883

205.0

[M]+

443.23361

211.1

[M]-

443.23471

211.1

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

N-[12(s)-hydroperoxy-(5z,8z,10e,14z)-icosatetraenoyl]taurine(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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