PubChemLite - Schembl2629194 (C24H22FN7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC(=N5)C)F

InChI

InChI=1S/C24H22FN7O3/c1-14-12-30(8-9-31(14)23(34)16-6-4-3-5-7-16)24(35)21(33)17-10-26-20-19(17)18(25)11-27-22(20)32-13-28-15(2)29-32/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m1/s1

InChIKey

KIDMEKDAFFDGOE-CQSZACIVSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-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]+	476.18410	211.9
[M+Na]+	498.16604	219.4
[M-H]-	474.16954	215.9
[M+NH4]+	493.21064	213.3
[M+K]+	514.13998	211.6
[M+H-H2O]+	458.17408	198.6
[M+HCOO]-	520.17502	219.7
[M+CH3COO]-	534.19067	217.3
[M+Na-2H]-	496.15149	205.7
[M]+	475.17627	210.2
[M]-	475.17737	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18410

211.9

[M+Na]+

498.16604

219.4

[M-H]-

474.16954

215.9

[M+NH4]+

493.21064

213.3

[M+K]+

514.13998

211.6

[M+H-H2O]+

458.17408

198.6

[M+HCOO]-

520.17502

219.7

[M+CH3COO]-

534.19067

217.3

[M+Na-2H]-

496.15149

205.7

[M]+

475.17627

210.2

[M]-

475.17737

210.2

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

Schembl2629194

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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