PubChemLite - Bcs-cv62706 (C34H32N6O2S2)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N(C(=N1)SC)N(C2=CC=CC=C2)N(C3=CC=CC=C3)N4C(=O)C(N=C4SC)(C)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C34H32N6O2S2/c1-33(25-17-9-5-10-18-25)29(41)37(31(35-33)43-3)39(27-21-13-7-14-22-27)40(28-23-15-8-16-24-28)38-30(42)34(2,36-32(38)44-4)26-19-11-6-12-20-26/h5-24H,1-4H3

InChIKey

BOMPRMNMSGKTGU-UHFFFAOYSA-N

Compound name

5-methyl-3-(N-(N-(4-methyl-2-methylsulfanyl-5-oxo-4-phenylimidazol-1-yl)anilino)anilino)-2-methylsulfanyl-5-phenylimidazol-4-one

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]+	621.21008	240.2
[M+Na]+	643.19202	248.1
[M-H]-	619.19552	256.3
[M+NH4]+	638.23662	245.2
[M+K]+	659.16596	241.3
[M+H-H2O]+	603.20006	228.9
[M+HCOO]-	665.20100	251.1
[M+CH3COO]-	679.21665	246.7
[M+Na-2H]-	641.17747	237.8
[M]+	620.20225	245.7
[M]-	620.20335	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.21008

240.2

[M+Na]+

643.19202

248.1

[M-H]-

619.19552

256.3

[M+NH4]+

638.23662

245.2

[M+K]+

659.16596

241.3

[M+H-H2O]+

603.20006

228.9

[M+HCOO]-

665.20100

251.1

[M+CH3COO]-

679.21665

246.7

[M+Na-2H]-

641.17747

237.8

[M]+

620.20225

245.7

[M]-

620.20335

245.7

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

Bcs-cv62706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe