PubChemLite - Schembl13116853 (C29H23FN8O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=NC3=CC=CC=C3N2C4=CC=CC=C4)C(=O)C(=O)C5=CNC6=C5C(=CN=C6N7C=CN=N7)F

InChI

InChI=1S/C29H23FN8O2/c30-21-17-32-28(37-15-12-33-35-37)25-24(21)20(16-31-25)26(39)29(40)36-13-10-18(11-14-36)27-34-22-8-4-5-9-23(22)38(27)19-6-2-1-3-7-19/h1-9,12,15-18,31H,10-11,13-14H2

InChIKey

ROPNIJAVOVABGR-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-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]+	535.20008	217.9
[M+Na]+	557.18202	225.8
[M-H]-	533.18552	225.7
[M+NH4]+	552.22662	217.9
[M+K]+	573.15596	216.1
[M+H-H2O]+	517.19006	203.8
[M+HCOO]-	579.19100	226.2
[M+CH3COO]-	593.20665	222.8
[M+Na-2H]-	555.16747	212.0
[M]+	534.19225	216.8
[M]-	534.19335	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.20008

217.9

[M+Na]+

557.18202

225.8

[M-H]-

533.18552

225.7

[M+NH4]+

552.22662

217.9

[M+K]+

573.15596

216.1

[M+H-H2O]+

517.19006

203.8

[M+HCOO]-

579.19100

226.2

[M+CH3COO]-

593.20665

222.8

[M+Na-2H]-

555.16747

212.0

[M]+

534.19225

216.8

[M]-

534.19335

216.8

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

Schembl13116853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe