Bay-7598 (C28H31N3O6)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@H]([C@@H]1CN2C(=O)C3=CC=CC=C3N=N2)C(=O)O)C(=O)C4=CC=C(C=C4)OCCC5CCOCC5

InChI

InChI=1S/C28H31N3O6/c32-26(19-5-8-21(9-6-19)37-16-13-18-11-14-36-15-12-18)23-10-7-20(25(23)28(34)35)17-31-27(33)22-3-1-2-4-24(22)29-30-31/h1-6,8-9,18,20,23,25H,7,10-17H2,(H,34,35)/t20-,23-,25-/m0/s1

InChIKey

ZGBAPSHWPBXEKN-OPHFCASCSA-N

Compound name

(1S,2S,5R)-2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

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]+	506.228556	219.6
[M+Na]+	528.210498	221.4
[M-H]-	504.214004	227.0
[M+NH4]+	523.255103	220.8
[M+K]+	544.184438	217.3
[M+H-H2O]+	488.218540	206.8
[M+HCOO]-	550.219481	227.7
[M+CH3COO]-	564.235131	224.2
[M+Na-2H]-	526.195946	214.9
[M]+	505.22073142	217.5
[M]-	505.22182858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.228556

219.6

[M+Na]+

528.210498

221.4

[M-H]-

504.214004

227.0

[M+NH4]+

523.255103

220.8

[M+K]+

544.184438

217.3

[M+H-H2O]+

488.218540

206.8

[M+HCOO]-

550.219481

227.7

[M+CH3COO]-

564.235131

224.2

[M+Na-2H]-

526.195946

214.9

[M]+

505.22073142

217.5

[M]-

505.22182858

217.5

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

Bay-7598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe