PubChemLite - Schembl1763922 (C25H24N6O5)

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(=O)N5)OC

InChI

InChI=1S/C25H24N6O5/c1-15-14-29(10-11-30(15)24(34)16-6-4-3-5-7-16)25(35)22(33)17-12-26-21-20(17)18(36-2)13-27-23(21)31-9-8-19(32)28-31/h3-9,12-13,15,26H,10-11,14H2,1-2H3,(H,28,32)/t15-/m1/s1

InChIKey

OBWTXKIVMFGFCP-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-oxo-1H-pyrazol-2-yl)-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]+	489.18810	212.9
[M+Na]+	511.17004	218.9
[M-H]-	487.17354	218.1
[M+NH4]+	506.21464	214.1
[M+K]+	527.14398	212.4
[M+H-H2O]+	471.17808	201.3
[M+HCOO]-	533.17902	221.7
[M+CH3COO]-	547.19467	218.2
[M+Na-2H]-	509.15549	207.1
[M]+	488.18027	212.1
[M]-	488.18137	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.18810

212.9

[M+Na]+

511.17004

218.9

[M-H]-

487.17354

218.1

[M+NH4]+

506.21464

214.1

[M+K]+

527.14398

212.4

[M+H-H2O]+

471.17808

201.3

[M+HCOO]-

533.17902

221.7

[M+CH3COO]-

547.19467

218.2

[M+Na-2H]-

509.15549

207.1

[M]+

488.18027

212.1

[M]-

488.18137

212.1

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

Schembl1763922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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