PubChemLite - Schembl1763307 (C25H25N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C(=CC=N5)N)OC

InChI

InChI=1S/C25H25N7O4/c1-15-14-30(10-11-31(15)24(34)16-6-4-3-5-7-16)25(35)22(33)17-12-27-21-20(17)18(36-2)13-28-23(21)32-19(26)8-9-29-32/h3-9,12-13,15,27H,10-11,14,26H2,1-2H3/t15-/m1/s1

InChIKey

KPHWOJZVEKPLLZ-OAHLLOKOSA-N

Compound name

1-[7-(5-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-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	219.6
[M+NH4]+	505.23062	215.1
[M+K]+	526.15996	213.0
[M+H-H2O]+	470.19406	201.6
[M+HCOO]-	532.19500	224.1
[M+CH3COO]-	546.21065	219.0
[M+Na-2H]-	508.17147	208.3
[M]+	487.19625	212.4
[M]-	487.19735	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20408

213.5

[M+Na]+

510.18602

219.2

[M-H]-

486.18952

219.6

[M+NH4]+

505.23062

215.1

[M+K]+

526.15996

213.0

[M+H-H2O]+

470.19406

201.6

[M+HCOO]-

532.19500

224.1

[M+CH3COO]-

546.21065

219.0

[M+Na-2H]-

508.17147

208.3

[M]+

487.19625

212.4

[M]-

487.19735

212.4

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

Schembl1763307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe