PubChemLite - Schembl1763707 (C29H30N6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)C6CCC6)OC

InChI

InChI=1S/C29H30N6O4/c1-18-17-33(13-14-34(18)28(37)20-7-4-3-5-8-20)29(38)26(36)21-15-30-25-24(21)23(39-2)16-31-27(25)35-12-11-22(32-35)19-9-6-10-19/h3-5,7-8,11-12,15-16,18-19,30H,6,9-10,13-14,17H2,1-2H3/t18-/m1/s1

InChIKey

OYOGVNZJPOEVFS-GOSISDBHSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-cyclobutylpyrazol-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]+	527.24013	224.3
[M+Na]+	549.22207	226.5
[M-H]-	525.22557	231.6
[M+NH4]+	544.26667	218.2
[M+K]+	565.19601	223.5
[M+H-H2O]+	509.23011	205.9
[M+HCOO]-	571.23105	230.8
[M+CH3COO]-	585.24670	227.7
[M+Na-2H]-	547.20752	215.5
[M]+	526.23230	230.6
[M]-	526.23340	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.24013

224.3

[M+Na]+

549.22207

226.5

[M-H]-

525.22557

231.6

[M+NH4]+

544.26667

218.2

[M+K]+

565.19601

223.5

[M+H-H2O]+

509.23011

205.9

[M+HCOO]-

571.23105

230.8

[M+CH3COO]-

585.24670

227.7

[M+Na-2H]-

547.20752

215.5

[M]+

526.23230

230.6

[M]-

526.23340

230.6

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

Schembl1763707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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