PubChemLite - Schembl1763374 (C29H29N9O4)

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)C(C)N6C=NC=N6)OC

InChI

InChI=1S/C29H29N9O4/c1-18-15-35(11-12-36(18)28(40)20-7-5-4-6-8-20)29(41)26(39)21-13-31-25-24(21)23(42-3)14-32-27(25)37-10-9-22(34-37)19(2)38-17-30-16-33-38/h4-10,13-14,16-19,31H,11-12,15H2,1-3H3/t18-,19?/m1/s1

InChIKey

SBCUOITXKBEVSC-MRTLOADZSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-[1-(1,2,4-triazol-1-yl)ethyl]pyrazol-1-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]+	568.24153	223.0
[M+Na]+	590.22347	228.5
[M-H]-	566.22697	230.7
[M+NH4]+	585.26807	219.6
[M+K]+	606.19741	222.0
[M+H-H2O]+	550.23151	210.6
[M+HCOO]-	612.23245	230.2
[M+CH3COO]-	626.24810	227.2
[M+Na-2H]-	588.20892	214.9
[M]+	567.23370	225.1
[M]-	567.23480	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.24153

223.0

[M+Na]+

590.22347

228.5

[M-H]-

566.22697

230.7

[M+NH4]+

585.26807

219.6

[M+K]+

606.19741

222.0

[M+H-H2O]+

550.23151

210.6

[M+HCOO]-

612.23245

230.2

[M+CH3COO]-

626.24810

227.2

[M+Na-2H]-

588.20892

214.9

[M]+

567.23370

225.1

[M]-

567.23480

225.1

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

Schembl1763374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe