PubChemLite - Schembl2629144 (C26H26N6O5)

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)CO)OC

InChI

InChI=1S/C26H26N6O5/c1-16-14-30(10-11-31(16)25(35)17-6-4-3-5-7-17)26(36)23(34)19-12-27-22-21(19)20(37-2)13-28-24(22)32-18(15-33)8-9-29-32/h3-9,12-13,16,27,33H,10-11,14-15H2,1-2H3/t16-/m1/s1

InChIKey

BIFTUIHWBAGKBY-MRXNPFEDSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-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]+	503.20375	216.8
[M+Na]+	525.18569	222.1
[M-H]-	501.18919	221.8
[M+NH4]+	520.23029	217.5
[M+K]+	541.15963	216.0
[M+H-H2O]+	485.19373	205.0
[M+HCOO]-	547.19467	225.1
[M+CH3COO]-	561.21032	221.7
[M+Na-2H]-	523.17114	210.6
[M]+	502.19592	216.9
[M]-	502.19702	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20375

216.8

[M+Na]+

525.18569

222.1

[M-H]-

501.18919

221.8

[M+NH4]+

520.23029

217.5

[M+K]+

541.15963

216.0

[M+H-H2O]+

485.19373

205.0

[M+HCOO]-

547.19467

225.1

[M+CH3COO]-

561.21032

221.7

[M+Na-2H]-

523.17114

210.6

[M]+

502.19592

216.9

[M]-

502.19702

216.9

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

Schembl2629144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe