PubChemLite - Schembl1762968 (C27H28N6O5)

Structural Information

Molecular Formula

SMILES

CC(CC1=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/c1-17(34)14-19-8-9-33(30-19)25-23-22(21(38-2)16-29-25)20(15-28-23)24(35)27(37)32-12-10-31(11-13-32)26(36)18-6-4-3-5-7-18/h3-9,15-17,28,34H,10-14H2,1-2H3

InChIKey

BHSOQIAGRMPWCB-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-(2-hydroxypropyl)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	218.1
[M+Na]+	539.20132	221.7
[M-H]-	515.20482	222.7
[M+NH4]+	534.24592	217.8
[M+K]+	555.17526	216.1
[M+H-H2O]+	499.20936	206.2
[M+HCOO]-	561.21030	225.2
[M+CH3COO]-	575.22595	222.3
[M+Na-2H]-	537.18677	211.6
[M]+	516.21155	217.6
[M]-	516.21265	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.21938

218.1

[M+Na]+

539.20132

221.7

[M-H]-

515.20482

222.7

[M+NH4]+

534.24592

217.8

[M+K]+

555.17526

216.1

[M+H-H2O]+

499.20936

206.2

[M+HCOO]-

561.21030

225.2

[M+CH3COO]-

575.22595

222.3

[M+Na-2H]-

537.18677

211.6

[M]+

516.21155

217.6

[M]-

516.21265

217.6

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

Schembl1762968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe