PubChemLite - Runcaciguat (C23H22Cl2F3NO3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=C(C=CC(=C2)[C@@H](CC(=O)O)C3CC3)Cl)C(F)(F)F

InChI

InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1

InChIKey

NCRMKIWHFXSBGZ-CNBXIYLPSA-N

Compound name

(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic 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]+	488.10018	185.5
[M+Na]+	510.08212	191.5
[M-H]-	486.08562	189.2
[M+NH4]+	505.12672	188.9
[M+K]+	526.05606	184.2
[M+H-H2O]+	470.09016	177.3
[M+HCOO]-	532.09110	190.3
[M+CH3COO]-	546.10675	237.3
[M+Na-2H]-	508.06757	181.9
[M]+	487.09235	188.2
[M]-	487.09345	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.10018

185.5

[M+Na]+

510.08212

191.5

[M-H]-

486.08562

189.2

[M+NH4]+

505.12672

188.9

[M+K]+

526.05606

184.2

[M+H-H2O]+

470.09016

177.3

[M+HCOO]-

532.09110

190.3

[M+CH3COO]-

546.10675

237.3

[M+Na-2H]-

508.06757

181.9

[M]+

487.09235

188.2

[M]-

487.09345

188.2

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

Runcaciguat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe