PubChemLite - Schembl2629245 (C25H25N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NNC(=N5)C)OC

InChI

InChI=1S/C25H25N7O4/c1-14-13-31(9-10-32(14)24(34)16-7-5-4-6-8-16)25(35)22(33)17-11-26-20-19(17)18(36-3)12-27-21(20)23-28-15(2)29-30-23/h4-8,11-12,14,26H,9-10,13H2,1-3H3,(H,28,29,30)/t14-/m1/s1

InChIKey

ZZQYRPSIOQRRFT-CQSZACIVSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1H-1,2,4-triazol-3-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]+	488.20408	214.8
[M+Na]+	510.18602	221.0
[M-H]-	486.18952	218.9
[M+NH4]+	505.23062	215.0
[M+K]+	526.15996	213.8
[M+H-H2O]+	470.19406	202.7
[M+HCOO]-	532.19500	222.1
[M+CH3COO]-	546.21065	219.6
[M+Na-2H]-	508.17147	208.8
[M]+	487.19625	213.9
[M]-	487.19735	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20408

214.8

[M+Na]+

510.18602

221.0

[M-H]-

486.18952

218.9

[M+NH4]+

505.23062

215.0

[M+K]+

526.15996

213.8

[M+H-H2O]+

470.19406

202.7

[M+HCOO]-

532.19500

222.1

[M+CH3COO]-

546.21065

219.6

[M+Na-2H]-

508.17147

208.8

[M]+

487.19625

213.9

[M]-

487.19735

213.9

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

Schembl2629245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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