PubChemLite - Lecimibide (C34H40F2N4OS)

Structural Information

Molecular Formula

SMILES

CCCCCCCN(CCCCCSC1=NC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)

InChIKey

TVXOXGBTADZYCZ-UHFFFAOYSA-N

Compound name

3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea

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]+	591.29634	243.9
[M+Na]+	613.27828	246.0
[M-H]-	589.28178	249.7
[M+NH4]+	608.32288	245.4
[M+K]+	629.25222	235.9
[M+H-H2O]+	573.28632	229.3
[M+HCOO]-	635.28726	255.6
[M+CH3COO]-	649.30291	261.6
[M+Na-2H]-	611.26373	237.5
[M]+	590.28851	246.2
[M]-	590.28961	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.29634

243.9

[M+Na]+

613.27828

246.0

[M-H]-

589.28178

249.7

[M+NH4]+

608.32288

245.4

[M+K]+

629.25222

235.9

[M+H-H2O]+

573.28632

229.3

[M+HCOO]-

635.28726

255.6

[M+CH3COO]-

649.30291

261.6

[M+Na-2H]-

611.26373

237.5

[M]+

590.28851

246.2

[M]-

590.28961

246.2

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

Lecimibide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe