PubChemLite - Schembl1763217 (C27H27N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=NC=C(S1)C2=NC=CC3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H27N5O3S/c1-17(2)14-22-29-16-21(36-22)24-23-19(8-9-28-24)20(15-30-23)25(33)27(35)32-12-10-31(11-13-32)26(34)18-6-4-3-5-7-18/h3-9,15-17,30H,10-14H2,1-2H3

InChIKey

LDPRESCMYUBNLG-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[2-(2-methylpropyl)-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]+	502.19075	217.4
[M+Na]+	524.17269	222.5
[M-H]-	500.17619	224.1
[M+NH4]+	519.21729	221.0
[M+K]+	540.14663	215.9
[M+H-H2O]+	484.18073	207.5
[M+HCOO]-	546.18167	223.2
[M+CH3COO]-	560.19732	222.8
[M+Na-2H]-	522.15814	209.9
[M]+	501.18292	218.1
[M]-	501.18402	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.19075

217.4

[M+Na]+

524.17269

222.5

[M-H]-

500.17619

224.1

[M+NH4]+

519.21729

221.0

[M+K]+

540.14663

215.9

[M+H-H2O]+

484.18073

207.5

[M+HCOO]-

546.18167

223.2

[M+CH3COO]-

560.19732

222.8

[M+Na-2H]-

522.15814

209.9

[M]+

501.18292

218.1

[M]-

501.18402

218.1

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

Schembl1763217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe