PubChemLite - Schembl1763109 (C27H28N6O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC)O

InChI

InChI=1S/C27H28N6O5/c1-27(2,37)20-9-10-33(30-20)24-22-21(19(38-3)16-29-24)18(15-28-22)23(34)26(36)32-13-11-31(12-14-32)25(35)17-7-5-4-6-8-17/h4-10,15-16,28,37H,11-14H2,1-3H3

InChIKey

PNUVDLCSXKPVRF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-(2-hydroxypropan-2-yl)pyrazol-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]+	517.21938	220.1
[M+Na]+	539.20132	224.3
[M-H]-	515.20482	225.0
[M+NH4]+	534.24592	220.1
[M+K]+	555.17526	218.9
[M+H-H2O]+	499.20936	208.9
[M+HCOO]-	561.21030	226.6
[M+CH3COO]-	575.22595	224.5
[M+Na-2H]-	537.18677	215.8
[M]+	516.21155	219.7
[M]-	516.21265	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.21938

220.1

[M+Na]+

539.20132

224.3

[M-H]-

515.20482

225.0

[M+NH4]+

534.24592

220.1

[M+K]+

555.17526

218.9

[M+H-H2O]+

499.20936

208.9

[M+HCOO]-

561.21030

226.6

[M+CH3COO]-

575.22595

224.5

[M+Na-2H]-

537.18677

215.8

[M]+

516.21155

219.7

[M]-

516.21265

219.7

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

Schembl1763109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe