PubChemLite - Schembl13117008 (C28H31N9O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3N4C=NC(=N4)C)OC)C5=C(C=CC=N5)N6CC(C6=O)(C)C

InChI

InChI=1S/C28H31N9O4/c1-16-13-34(24-19(7-6-8-29-24)36-14-28(3,4)27(36)40)9-10-35(16)26(39)23(38)18-11-30-22-21(18)20(41-5)12-31-25(22)37-15-32-17(2)33-37/h6-8,11-12,15-16,30H,9-10,13-14H2,1-5H3/t16-/m1/s1

InChIKey

NTAJSTXGIHQHDW-MRXNPFEDSA-N

Compound name

1-[(2R)-4-[3-(3,3-dimethyl-2-oxoazetidin-1-yl)pyridin-2-yl]-2-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	558.25718	237.6
[M+Na]+	580.23912	243.9
[M-H]-	556.24262	242.8
[M+NH4]+	575.28372	229.5
[M+K]+	596.21306	239.3
[M+H-H2O]+	540.24716	219.3
[M+HCOO]-	602.24810	241.3
[M+CH3COO]-	616.26375	240.3
[M+Na-2H]-	578.22457	228.4
[M]+	557.24935	246.6
[M]-	557.25045	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.25718

237.6

[M+Na]+

580.23912

243.9

[M-H]-

556.24262

242.8

[M+NH4]+

575.28372

229.5

[M+K]+

596.21306

239.3

[M+H-H2O]+

540.24716

219.3

[M+HCOO]-

602.24810

241.3

[M+CH3COO]-

616.26375

240.3

[M+Na-2H]-

578.22457

228.4

[M]+

557.24935

246.6

[M]-

557.25045

246.6

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

Schembl13117008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe