PubChemLite - Schembl2629255 (C24H21FN6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=C(C=N5)F

InChI

InChI=1S/C24H21FN6O4/c1-35-18-13-27-22(31-14-16(25)11-28-31)20-19(18)17(12-26-20)21(32)24(34)30-9-7-29(8-10-30)23(33)15-5-3-2-4-6-15/h2-6,11-14,26H,7-10H2,1H3

InChIKey

FDWMRCRLAHALQM-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-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]+	477.16811	208.7
[M+Na]+	499.15005	215.0
[M-H]-	475.15355	213.4
[M+NH4]+	494.19465	210.9
[M+K]+	515.12399	208.4
[M+H-H2O]+	459.15809	195.5
[M+HCOO]-	521.15903	218.0
[M+CH3COO]-	535.17468	214.4
[M+Na-2H]-	497.13550	203.6
[M]+	476.16028	207.3
[M]-	476.16138	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.16811

208.7

[M+Na]+

499.15005

215.0

[M-H]-

475.15355

213.4

[M+NH4]+

494.19465

210.9

[M+K]+

515.12399

208.4

[M+H-H2O]+

459.15809

195.5

[M+HCOO]-

521.15903

218.0

[M+CH3COO]-

535.17468

214.4

[M+Na-2H]-

497.13550

203.6

[M]+

476.16028

207.3

[M]-

476.16138

207.3

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

Schembl2629255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe