PubChemLite - Schembl2629051 (C26H25N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C4=C(ON=C4C)C)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H25N5O4/c1-15-14-30(25(33)18-7-5-4-6-8-18)11-12-31(15)26(34)24(32)20-13-28-22-19(9-10-27-23(20)22)21-16(2)29-35-17(21)3/h4-10,13,15,28H,11-12,14H2,1-3H3/t15-/m1/s1

InChIKey

WPAUOGLPADBHFO-OAHLLOKOSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(3,5-dimethyl-1,2-oxazol-4-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]+	472.19792	213.3
[M+Na]+	494.17986	220.0
[M-H]-	470.18336	221.3
[M+NH4]+	489.22446	216.2
[M+K]+	510.15380	214.6
[M+H-H2O]+	454.18790	202.0
[M+HCOO]-	516.18884	223.5
[M+CH3COO]-	530.20449	219.9
[M+Na-2H]-	492.16531	206.9
[M]+	471.19009	214.0
[M]-	471.19119	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19792

213.3

[M+Na]+

494.17986

220.0

[M-H]-

470.18336

221.3

[M+NH4]+

489.22446

216.2

[M+K]+

510.15380

214.6

[M+H-H2O]+

454.18790

202.0

[M+HCOO]-

516.18884

223.5

[M+CH3COO]-

530.20449

219.9

[M+Na-2H]-

492.16531

206.9

[M]+

471.19009

214.0

[M]-

471.19119

214.0

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

Schembl2629051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe