PubChemLite - Schembl6432012 (C25H24N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CN(C3=C2C=CC(=N3)OC(=O)C)C(=O)C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H24N4O6/c1-15-13-27(24(33)18-7-5-4-6-8-18)11-12-28(15)25(34)22(32)20-14-29(16(2)30)23-19(20)9-10-21(26-23)35-17(3)31/h4-10,14-15H,11-13H2,1-3H3/t15-/m1/s1

InChIKey

JZLGERJTGWASPZ-OAHLLOKOSA-N

Compound name

[1-acetyl-3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate

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]+	477.17688	209.6
[M+Na]+	499.15882	214.8
[M-H]-	475.16232	215.4
[M+NH4]+	494.20342	213.6
[M+K]+	515.13276	211.4
[M+H-H2O]+	459.16686	198.5
[M+HCOO]-	521.16780	220.6
[M+CH3COO]-	535.18345	236.8
[M+Na-2H]-	497.14427	204.8
[M]+	476.16905	212.1
[M]-	476.17015	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17688

209.6

[M+Na]+

499.15882

214.8

[M-H]-

475.16232

215.4

[M+NH4]+

494.20342

213.6

[M+K]+

515.13276

211.4

[M+H-H2O]+

459.16686

198.5

[M+HCOO]-

521.16780

220.6

[M+CH3COO]-

535.18345

236.8

[M+Na-2H]-

497.14427

204.8

[M]+

476.16905

212.1

[M]-

476.17015

212.1

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

Schembl6432012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe