PubChemLite - Schembl1763256 (C27H28N6O5)

Structural Information

Molecular Formula

SMILES

CCOC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN([C@@H](C4)C)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H28N6O5/c1-4-38-21-10-11-33(30-21)25-23-22(20(37-3)15-29-25)19(14-28-23)24(34)27(36)31-12-13-32(17(2)16-31)26(35)18-8-6-5-7-9-18/h5-11,14-15,17,28H,4,12-13,16H2,1-3H3/t17-/m1/s1

InChIKey

OXNMUKPDLQEYKA-QGZVFWFLSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethoxypyrazol-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	221.0
[M+Na]+	539.20132	226.2
[M-H]-	515.20482	227.0
[M+NH4]+	534.24592	221.7
[M+K]+	555.17526	220.5
[M+H-H2O]+	499.20936	208.5
[M+HCOO]-	561.21030	230.4
[M+CH3COO]-	575.22595	226.1
[M+Na-2H]-	537.18677	214.6
[M]+	516.21155	223.0
[M]-	516.21265	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.21938

221.0

[M+Na]+

539.20132

226.2

[M-H]-

515.20482

227.0

[M+NH4]+

534.24592

221.7

[M+K]+

555.17526

220.5

[M+H-H2O]+

499.20936

208.5

[M+HCOO]-

561.21030

230.4

[M+CH3COO]-

575.22595

226.1

[M+Na-2H]-

537.18677

214.6

[M]+

516.21155

223.0

[M]-

516.21265

223.0

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

Schembl1763256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe