PubChemLite - Rly-2608 (C29H14ClF5N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)[C@H]2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C5=C(N6C(=NC=N6)C=C5)C#N)C(=O)N2)Cl

InChI

InChI=1S/C29H14ClF5N6O2/c30-21-3-1-16(31)10-19(21)26-25-20(28(43)40-26)7-13(18-2-4-24-37-12-38-41(24)23(18)11-36)8-22(25)39-27(42)14-5-15(29(33,34)35)9-17(32)6-14/h1-10,12,26H,(H,39,42)(H,40,43)/t26-/m0/s1

InChIKey

VYWRYBZVVSPTQN-SANMLTNESA-N

Compound name

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

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]+	609.08598	239.2
[M+Na]+	631.06792	252.5
[M-H]-	607.07142	239.3
[M+NH4]+	626.11252	240.2
[M+K]+	647.04186	238.2
[M+H-H2O]+	591.07596	217.6
[M+HCOO]-	653.07690	240.9
[M+CH3COO]-	667.09255	241.8
[M+Na-2H]-	629.05337	232.8
[M]+	608.07815	232.8
[M]-	608.07925	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.08598

239.2

[M+Na]+

631.06792

252.5

[M-H]-

607.07142

239.3

[M+NH4]+

626.11252

240.2

[M+K]+

647.04186

238.2

[M+H-H2O]+

591.07596

217.6

[M+HCOO]-

653.07690

240.9

[M+CH3COO]-

667.09255

241.8

[M+Na-2H]-

629.05337

232.8

[M]+

608.07815

232.8

[M]-

608.07925

232.8

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

Rly-2608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe