PubChemLite - Schembl2629254 (C24H23N7O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C24H23N7O4/c1-14-27-22(29-28-14)20-19-18(17(35-2)13-26-20)16(12-25-19)21(32)24(34)31-10-8-30(9-11-31)23(33)15-6-4-3-5-7-15/h3-7,12-13,25H,8-11H2,1-2H3,(H,27,28,29)

InChIKey

PHNMVTXIMQZRBP-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-1,2,4-triazol-3-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]+	474.18843	209.4
[M+Na]+	496.17037	215.1
[M-H]-	472.17387	213.2
[M+NH4]+	491.21497	209.8
[M+K]+	512.14431	208.1
[M+H-H2O]+	456.17841	197.1
[M+HCOO]-	518.17935	217.0
[M+CH3COO]-	532.19500	214.3
[M+Na-2H]-	494.15582	204.6
[M]+	473.18060	207.7
[M]-	473.18170	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18843

209.4

[M+Na]+

496.17037

215.1

[M-H]-

472.17387

213.2

[M+NH4]+

491.21497

209.8

[M+K]+

512.14431

208.1

[M+H-H2O]+

456.17841

197.1

[M+HCOO]-

518.17935

217.0

[M+CH3COO]-

532.19500

214.3

[M+Na-2H]-

494.15582

204.6

[M]+

473.18060

207.7

[M]-

473.18170

207.7

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

Schembl2629254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe