PubChemLite - Leukotriene b4 dimethyl amide (C22H37NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1

InChIKey

BBJRTSLPWQUASB-UKODYPNASA-N

Compound name

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide

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]+	364.28462	199.8
[M+Na]+	386.26656	200.0
[M-H]-	362.27006	196.2
[M+NH4]+	381.31116	206.2
[M+K]+	402.24050	195.2
[M+H-H2O]+	346.27460	192.7
[M+HCOO]-	408.27554	215.7
[M+CH3COO]-	422.29119	219.1
[M+Na-2H]-	384.25201	193.3
[M]+	363.27679	202.2
[M]-	363.27789	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.28462

199.8

[M+Na]+

386.26656

200.0

[M-H]-

362.27006

196.2

[M+NH4]+

381.31116

206.2

[M+K]+

402.24050

195.2

[M+H-H2O]+

346.27460

192.7

[M+HCOO]-

408.27554

215.7

[M+CH3COO]-

422.29119

219.1

[M+Na-2H]-

384.25201

193.3

[M]+

363.27679

202.2

[M]-

363.27789

202.2

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

Leukotriene b4 dimethyl amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe