PubChemLite - Biib091 (C28H34N10O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(N=N1)C(=O)N[C@@H]2CCN(CC3=C2C=CC(=C3)C4=NC(=NC=C4)NC5=CN(N=C5)C)C6COC6

InChI

InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1

InChIKey

JSAQBOQCZJHWMA-XMMPIXPASA-N

Compound name

1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide

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]+	543.29388	233.7
[M+Na]+	565.27582	240.2
[M+NH4]+	560.32042	232.1
[M+K]+	581.24976	241.4
[M-H]-	541.27932	236.3
[M+Na-2H]-	563.26127	236.7
[M]+	542.28605	234.2
[M]-	542.28715	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.29388

233.7

[M+Na]+

565.27582

240.2

[M+NH4]+

560.32042

232.1

[M+K]+

581.24976

241.4

[M-H]-

541.27932

236.3

[M+Na-2H]-

563.26127

236.7

[M]+

542.28605

234.2

[M]-

542.28715

234.2

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

Biib091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe