PubChemLite - Schembl2629097 (C30H31FN8O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NNC(=C5)C(=O)NCCN6CCOCC6)F

InChI

InChI=1S/C30H31FN8O5/c31-21-18-34-25(22-16-23(36-35-22)28(41)32-6-7-37-12-14-44-15-13-37)26-24(21)20(17-33-26)27(40)30(43)39-10-8-38(9-11-39)29(42)19-4-2-1-3-5-19/h1-5,16-18,33H,6-15H2,(H,32,41)(H,35,36)

InChIKey

JKSRQPGZNDYFNW-UHFFFAOYSA-N

Compound name

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-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]+	603.24748	229.7
[M+Na]+	625.22942	229.8
[M-H]-	601.23292	234.4
[M+NH4]+	620.27402	222.3
[M+K]+	641.20336	223.8
[M+H-H2O]+	585.23746	215.6
[M+HCOO]-	647.23840	230.9
[M+CH3COO]-	661.25405	230.6
[M+Na-2H]-	623.21487	222.1
[M]+	602.23965	222.8
[M]-	602.24075	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.24748

229.7

[M+Na]+

625.22942

229.8

[M-H]-

601.23292

234.4

[M+NH4]+

620.27402

222.3

[M+K]+

641.20336

223.8

[M+H-H2O]+

585.23746

215.6

[M+HCOO]-

647.23840

230.9

[M+CH3COO]-

661.25405

230.6

[M+Na-2H]-

623.21487

222.1

[M]+

602.23965

222.8

[M]-

602.24075

222.8

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

Schembl2629097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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