PubChemLite - Sgc activator 1 (C27H22ClF5N6O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C2=C(N=C(N=C2NC1=O)C3=NN(C4=C3C=CC(=C4)Cl)CCC(C(F)(F)F)(F)F)N)C5=CC=C(C=C5)CCC(=O)O

InChI

InChI=1S/C27H22ClF5N6O3/c1-25(14-5-2-13(3-6-14)4-9-18(40)41)19-21(34)35-23(36-22(19)37-24(25)42)20-16-8-7-15(28)12-17(16)39(38-20)11-10-26(29,30)27(31,32)33/h2-3,5-8,12H,4,9-11H2,1H3,(H,40,41)(H3,34,35,36,37,42)/t25-/m0/s1

InChIKey

BAFUFNSAYGCZIC-VWLOTQADSA-N

Compound name

3-[4-[(5S)-4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid

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]+	609.14348	239.2
[M+Na]+	631.12542	250.4
[M-H]-	607.12892	238.0
[M+NH4]+	626.17002	241.9
[M+K]+	647.09936	240.4
[M+H-H2O]+	591.13346	225.9
[M+HCOO]-	653.13440	239.0
[M+CH3COO]-	667.15005	256.0
[M+Na-2H]-	629.11087	236.5
[M]+	608.13565	239.0
[M]-	608.13675	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.14348

239.2

[M+Na]+

631.12542

250.4

[M-H]-

607.12892

238.0

[M+NH4]+

626.17002

241.9

[M+K]+

647.09936

240.4

[M+H-H2O]+

591.13346

225.9

[M+HCOO]-

653.13440

239.0

[M+CH3COO]-

667.15005

256.0

[M+Na-2H]-

629.11087

236.5

[M]+

608.13565

239.0

[M]-

608.13675

239.0

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

Sgc activator 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe