PubChemLite - Schembl2629209 (C25H25N7O4)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C25H25N7O4/c1-3-19-28-15-32(29-19)23-21-20(18(36-2)14-27-23)17(13-26-21)22(33)25(35)31-11-9-30(10-12-31)24(34)16-7-5-4-6-8-16/h4-8,13-15,26H,3,9-12H2,1-2H3

InChIKey

IDKQEBQXTZTGDF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-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]+	488.20408	213.5
[M+Na]+	510.18602	219.2
[M-H]-	486.18952	218.2
[M+NH4]+	505.23062	214.0
[M+K]+	526.15996	212.6
[M+H-H2O]+	470.19406	200.6
[M+HCOO]-	532.19500	222.1
[M+CH3COO]-	546.21065	218.6
[M+Na-2H]-	508.17147	208.5
[M]+	487.19625	213.6
[M]-	487.19735	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20408

213.5

[M+Na]+

510.18602

219.2

[M-H]-

486.18952

218.2

[M+NH4]+

505.23062

214.0

[M+K]+

526.15996

212.6

[M+H-H2O]+

470.19406

200.6

[M+HCOO]-

532.19500

222.1

[M+CH3COO]-

546.21065

218.6

[M+Na-2H]-

508.17147

208.5

[M]+

487.19625

213.6

[M]-

487.19735

213.6

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

Schembl2629209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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