Bay-6035 (C22H28N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(=O)NC2=C(N1C(=O)N3CC4CC4C3)C=CC(=C2)C(=O)NCCC5CC5

InChI

InChI=1S/C22H28N4O3/c1-13-8-20(27)24-18-10-15(21(28)23-7-6-14-2-3-14)4-5-19(18)26(13)22(29)25-11-16-9-17(16)12-25/h4-5,10,13-14,16-17H,2-3,6-9,11-12H2,1H3,(H,23,28)(H,24,27)/t13-,16?,17?/m0/s1

InChIKey

CKFRXCBNKKOFGO-IGEOTXOUSA-N

Compound name

(2S)-1-(3-azabicyclo[3.1.0]hexane-3-carbonyl)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

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]+	397.223436	198.5
[M+Na]+	419.205378	202.8
[M-H]-	395.208884	204.2
[M+NH4]+	414.249983	198.4
[M+K]+	435.179318	199.1
[M+H-H2O]+	379.213420	191.4
[M+HCOO]-	441.214361	207.8
[M+CH3COO]-	455.230011	202.8
[M+Na-2H]-	417.190826	193.9
[M]+	396.21561142	197.2
[M]-	396.21670858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.223436

198.5

[M+Na]+

419.205378

202.8

[M-H]-

395.208884

204.2

[M+NH4]+

414.249983

198.4

[M+K]+

435.179318

199.1

[M+H-H2O]+

379.213420

191.4

[M+HCOO]-

441.214361

207.8

[M+CH3COO]-

455.230011

202.8

[M+Na-2H]-

417.190826

193.9

[M]+

396.21561142

197.2

[M]-

396.21670858

197.2

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

Bay-6035

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe