PubChemLite - Schembl2629260 (C24H21N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=NC=CO5

InChI

InChI=1S/C24H21N5O4/c1-15-14-28(10-11-29(15)23(31)16-5-3-2-4-6-16)24(32)21(30)18-13-27-19-17(7-8-25-20(18)19)22-26-9-12-33-22/h2-9,12-13,15,27H,10-11,14H2,1H3/t15-/m1/s1

InChIKey

JRWYJVICDAOUJV-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-b]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]+	444.16664	202.7
[M+Na]+	466.14858	208.6
[M-H]-	442.15208	210.1
[M+NH4]+	461.19318	206.1
[M+K]+	482.12252	203.6
[M+H-H2O]+	426.15662	191.1
[M+HCOO]-	488.15756	213.6
[M+CH3COO]-	502.17321	209.5
[M+Na-2H]-	464.13403	198.7
[M]+	443.15881	201.9
[M]-	443.15991	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.16664

202.7

[M+Na]+

466.14858

208.6

[M-H]-

442.15208

210.1

[M+NH4]+

461.19318

206.1

[M+K]+

482.12252

203.6

[M+H-H2O]+

426.15662

191.1

[M+HCOO]-

488.15756

213.6

[M+CH3COO]-

502.17321

209.5

[M+Na-2H]-

464.13403

198.7

[M]+

443.15881

201.9

[M]-

443.15991

201.9

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

Schembl2629260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe