PubChemLite - Leukotriene d5 (C25H38N2O6S)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H]([C@@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N

InChI

InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1

InChIKey

RWLDHKGRPLNPBN-DSJHTHEWSA-N

Compound name

(5R,6S,7E,9E,11Z,14Z,17Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic 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]+	495.25234	223.3
[M+Na]+	517.23428	231.5
[M-H]-	493.23778	222.2
[M+NH4]+	512.27888	224.2
[M+K]+	533.20822	226.8
[M+H-H2O]+	477.24232	221.2
[M+HCOO]-	539.24326	217.4
[M+CH3COO]-	553.25891	236.8
[M+Na-2H]-	515.21973	211.6
[M]+	494.24451	215.1
[M]-	494.24561	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.25234

223.3

[M+Na]+

517.23428

231.5

[M-H]-

493.23778

222.2

[M+NH4]+

512.27888

224.2

[M+K]+

533.20822

226.8

[M+H-H2O]+

477.24232

221.2

[M+HCOO]-

539.24326

217.4

[M+CH3COO]-

553.25891

236.8

[M+Na-2H]-

515.21973

211.6

[M]+

494.24451

215.1

[M]-

494.24561

215.1

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

Leukotriene d5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe