PubChemLite - Schembl1763637 (C26H26N8O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CN=C(C=N4)N(C)C)C(=O)C5=CC=CC=N5

InChI

InChI=1S/C26H26N8O3/c1-16-15-33(25(36)19-6-4-5-8-27-19)10-11-34(16)26(37)24(35)18-12-31-22-17(18)7-9-28-23(22)20-13-30-21(14-29-20)32(2)3/h4-9,12-14,16,31H,10-11,15H2,1-3H3/t16-/m1/s1

InChIKey

RFVHZZGHRSNMHA-MRXNPFEDSA-N

Compound name

1-[7-[5-(dimethylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-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]+	499.22008	217.6
[M+Na]+	521.20202	222.7
[M-H]-	497.20552	222.8
[M+NH4]+	516.24662	215.9
[M+K]+	537.17596	215.5
[M+H-H2O]+	481.21006	203.4
[M+HCOO]-	543.21100	226.2
[M+CH3COO]-	557.22665	222.0
[M+Na-2H]-	519.18747	216.2
[M]+	498.21225	216.4
[M]-	498.21335	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.22008

217.6

[M+Na]+

521.20202

222.7

[M-H]-

497.20552

222.8

[M+NH4]+

516.24662

215.9

[M+K]+

537.17596

215.5

[M+H-H2O]+

481.21006

203.4

[M+HCOO]-

543.21100

226.2

[M+CH3COO]-

557.22665

222.0

[M+Na-2H]-

519.18747

216.2

[M]+

498.21225

216.4

[M]-

498.21335

216.4

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

Schembl1763637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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