PubChemLite - Vzppihgaqwxvtc-uhfffaoysa-n (C33H28Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)NC(=O)OC2=CC=C(C=C2)C3=CC=CC=C3)CC4=CC=NC=C4)SC5=CC(=CC(=C5)Cl)Cl

InChI

InChI=1S/C33H28Cl2N4O4S/c1-21(2)30-31(44-28-17-25(34)16-26(35)18-28)39(19-22-12-14-36-15-13-22)29(37-30)20-42-32(40)38-33(41)43-27-10-8-24(9-11-27)23-6-4-3-5-7-23/h3-18,21H,19-20H2,1-2H3,(H,38,40,41)

InChIKey

VZPPIHGAQWXVTC-UHFFFAOYSA-N

Compound name

(4-phenylphenyl) N-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonyl]carbamate

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]+	647.12813	246.9
[M+Na]+	669.11007	252.8
[M-H]-	645.11357	258.3
[M+NH4]+	664.15467	246.5
[M+K]+	685.08401	245.3
[M+H-H2O]+	629.11811	234.6
[M+HCOO]-	691.11905	250.3
[M+CH3COO]-	705.13470	251.6
[M+Na-2H]-	667.09552	241.5
[M]+	646.12030	256.6
[M]-	646.12140	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.12813

246.9

[M+Na]+

669.11007

252.8

[M-H]-

645.11357

258.3

[M+NH4]+

664.15467

246.5

[M+K]+

685.08401

245.3

[M+H-H2O]+

629.11811

234.6

[M+HCOO]-

691.11905

250.3

[M+CH3COO]-

705.13470

251.6

[M+Na-2H]-

667.09552

241.5

[M]+

646.12030

256.6

[M]-

646.12140

256.6

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

Vzppihgaqwxvtc-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe