PubChemLite - Schembl1762960 (C25H23N5O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=C(S5)SC

InChI

InChI=1S/C25H23N5O4S2/c1-34-17-13-27-20(18-14-28-25(35-2)36-18)21-19(17)16(12-26-21)22(31)24(33)30-10-8-29(9-11-30)23(32)15-6-4-3-5-7-15/h3-7,12-14,26H,8-11H2,1-2H3

InChIKey

PBVPTXUMFKYJGY-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methylsulfanyl-1,3-thiazol-5-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]+	522.12642	216.8
[M+Na]+	544.10836	224.4
[M-H]-	520.11186	223.9
[M+NH4]+	539.15296	220.9
[M+K]+	560.08230	217.8
[M+H-H2O]+	504.11640	209.4
[M+HCOO]-	566.11734	220.2
[M+CH3COO]-	580.13299	222.9
[M+Na-2H]-	542.09381	210.7
[M]+	521.11859	220.7
[M]-	521.11969	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.12642

216.8

[M+Na]+

544.10836

224.4

[M-H]-

520.11186

223.9

[M+NH4]+

539.15296

220.9

[M+K]+

560.08230

217.8

[M+H-H2O]+

504.11640

209.4

[M+HCOO]-

566.11734

220.2

[M+CH3COO]-

580.13299

222.9

[M+Na-2H]-

542.09381

210.7

[M]+

521.11859

220.7

[M]-

521.11969

220.7

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

Schembl1762960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe