PubChemLite - Inobrodib (C30H32F2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)[C@@H]4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC

InChI

InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20?,22?,27-/m0/s1

InChIKey

SKDNDJWEBPQKCS-RIQBOWGZSA-N

Compound name

(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-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]+	535.25154	234.9
[M+Na]+	557.23348	242.7
[M-H]-	533.23698	244.9
[M+NH4]+	552.27808	237.5
[M+K]+	573.20742	235.0
[M+H-H2O]+	517.24152	220.1
[M+HCOO]-	579.24246	243.2
[M+CH3COO]-	593.25811	240.4
[M+Na-2H]-	555.21893	223.7
[M]+	534.24371	232.7
[M]-	534.24481	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.25154

234.9

[M+Na]+

557.23348

242.7

[M-H]-

533.23698

244.9

[M+NH4]+

552.27808

237.5

[M+K]+

573.20742

235.0

[M+H-H2O]+

517.24152

220.1

[M+HCOO]-

579.24246

243.2

[M+CH3COO]-

593.25811

240.4

[M+Na-2H]-

555.21893

223.7

[M]+

534.24371

232.7

[M]-

534.24481

232.7

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

Inobrodib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe