PubChemLite - Schembl6440885 (C27H21FN6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC6=C(N5)C=CC=N6

InChI

InChI=1S/C27H21FN6O3/c28-19-9-8-17(24-31-20-7-4-10-29-25(20)32-24)22-21(19)18(15-30-22)23(35)27(37)34-13-11-33(12-14-34)26(36)16-5-2-1-3-6-16/h1-10,15,30H,11-14H2,(H,29,31,32)

InChIKey

JBOIPRFIAQDRHS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazo[4,5-b]pyridin-2-yl)-1H-indol-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]+	497.17320	213.2
[M+Na]+	519.15514	220.0
[M-H]-	495.15864	217.8
[M+NH4]+	514.19974	214.8
[M+K]+	535.12908	210.8
[M+H-H2O]+	479.16318	200.0
[M+HCOO]-	541.16412	220.8
[M+CH3COO]-	555.17977	218.1
[M+Na-2H]-	517.14059	209.8
[M]+	496.16537	210.0
[M]-	496.16647	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17320

213.2

[M+Na]+

519.15514

220.0

[M-H]-

495.15864

217.8

[M+NH4]+

514.19974

214.8

[M+K]+

535.12908

210.8

[M+H-H2O]+

479.16318

200.0

[M+HCOO]-

541.16412

220.8

[M+CH3COO]-

555.17977

218.1

[M+Na-2H]-

517.14059

209.8

[M]+

496.16537

210.0

[M]-

496.16647

210.0

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

Schembl6440885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe