PubChemLite - Schembl2629026 (C24H25N5O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C(=O)N(C)OC)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H25N5O5/c1-15-14-28(22(31)16-7-5-4-6-8-16)11-12-29(15)24(33)21(30)18-13-26-19-17(9-10-25-20(18)19)23(32)27(2)34-3/h4-10,13,15,26H,11-12,14H2,1-3H3/t15-/m1/s1

InChIKey

JWXFDMMYVQVYKX-OAHLLOKOSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

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]+	464.19286	206.9
[M+Na]+	486.17480	210.6
[M-H]-	462.17830	212.3
[M+NH4]+	481.21940	210.9
[M+K]+	502.14874	207.3
[M+H-H2O]+	446.18284	195.4
[M+HCOO]-	508.18378	219.0
[M+CH3COO]-	522.19943	237.0
[M+Na-2H]-	484.16025	203.9
[M]+	463.18503	207.4
[M]-	463.18613	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.19286

206.9

[M+Na]+

486.17480

210.6

[M-H]-

462.17830

212.3

[M+NH4]+

481.21940

210.9

[M+K]+

502.14874

207.3

[M+H-H2O]+

446.18284

195.4

[M+HCOO]-

508.18378

219.0

[M+CH3COO]-

522.19943

237.0

[M+Na-2H]-

484.16025

203.9

[M]+

463.18503

207.4

[M]-

463.18613

207.4

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

Schembl2629026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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