PubChemLite - Leukotriene d4 (C25H40N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C25H40N2O6S/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/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

InChIKey

YEESKJGWJFYOOK-IJHYULJSSA-N

Compound name

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-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]+	497.26798	225.4
[M+Na]+	519.24992	233.0
[M-H]-	495.25342	223.4
[M+NH4]+	514.29452	225.9
[M+K]+	535.22386	228.7
[M+H-H2O]+	479.25796	223.2
[M+HCOO]-	541.25890	218.6
[M+CH3COO]-	555.27455	238.1
[M+Na-2H]-	517.23537	213.1
[M]+	496.26015	217.3
[M]-	496.26125	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26798

225.4

[M+Na]+

519.24992

233.0

[M-H]-

495.25342

223.4

[M+NH4]+

514.29452

225.9

[M+K]+

535.22386

228.7

[M+H-H2O]+

479.25796

223.2

[M+HCOO]-

541.25890

218.6

[M+CH3COO]-

555.27455

238.1

[M+Na-2H]-

517.23537

213.1

[M]+

496.26015

217.3

[M]-

496.26125

217.3

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

Leukotriene d4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe