PubChemLite - Schembl2629154 (C26H24N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N6O5/c1-15-14-31(8-9-32(15)25(35)16-6-4-3-5-7-16)26(36)24(34)17-10-29-23-21(17)19(37-2)12-30-22(23)18-11-28-20(33)13-27-18/h3-7,10-13,15,29H,8-9,14H2,1-2H3,(H,28,33)/t15-/m1/s1

InChIKey

PQMOURLOVIZZQM-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(6-oxo-1H-pyrazin-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]+	501.18810	217.9
[M+Na]+	523.17004	223.7
[M-H]-	499.17354	222.0
[M+NH4]+	518.21464	216.4
[M+K]+	539.14398	216.2
[M+H-H2O]+	483.17808	204.7
[M+HCOO]-	545.17902	225.2
[M+CH3COO]-	559.19467	222.3
[M+Na-2H]-	521.15549	214.8
[M]+	500.18027	216.2
[M]-	500.18137	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.18810

217.9

[M+Na]+

523.17004

223.7

[M-H]-

499.17354

222.0

[M+NH4]+

518.21464

216.4

[M+K]+

539.14398

216.2

[M+H-H2O]+

483.17808

204.7

[M+HCOO]-

545.17902

225.2

[M+CH3COO]-

559.19467

222.3

[M+Na-2H]-

521.15549

214.8

[M]+

500.18027

216.2

[M]-

500.18137

216.2

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

Schembl2629154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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