PubChemLite - Schembl1763379 (C24H23N7O4)

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)OC

InChI

InChI=1S/C24H23N7O4/c1-15-12-29(8-9-30(15)23(33)16-6-4-3-5-7-16)24(34)21(32)17-10-26-20-19(17)18(35-2)11-27-22(20)31-14-25-13-28-31/h3-7,10-11,13-15,26H,8-9,12H2,1-2H3/t15-/m1/s1

InChIKey

CMOWLJLSAFPMFD-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(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]+	474.18843	209.6
[M+Na]+	496.17037	215.8
[M-H]-	472.17387	214.6
[M+NH4]+	491.21497	210.7
[M+K]+	512.14431	209.4
[M+H-H2O]+	456.17841	196.9
[M+HCOO]-	518.17935	218.6
[M+CH3COO]-	532.19500	215.1
[M+Na-2H]-	494.15582	205.1
[M]+	473.18060	209.5
[M]-	473.18170	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18843

209.6

[M+Na]+

496.17037

215.8

[M-H]-

472.17387

214.6

[M+NH4]+

491.21497

210.7

[M+K]+

512.14431

209.4

[M+H-H2O]+

456.17841

196.9

[M+HCOO]-

518.17935

218.6

[M+CH3COO]-

532.19500

215.1

[M+Na-2H]-

494.15582

205.1

[M]+

473.18060

209.5

[M]-

473.18170

209.5

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

Schembl1763379

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe