PubChemLite - Vanzacaftor (C32H39N7O4S)

Structural Information

Molecular Formula

SMILES

CC1(C[C@@H]2CCCNC3=NC(=CC=C3)S(=O)(=O)NC(=O)C4=C(N1C2)N=C(C=C4)N5C=CC(=N5)OCCC6C7(C68CC8)CC7)C

InChI

InChI=1S/C32H39N7O4S/c1-30(2)19-21-5-4-16-33-24-6-3-7-27(34-24)44(41,42)37-29(40)22-8-9-25(35-28(22)38(30)20-21)39-17-10-26(36-39)43-18-11-23-31(12-13-31)32(23)14-15-32/h3,6-10,17,21,23H,4-5,11-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m0/s1

InChIKey

VCSUIBJKYCVWNF-NRFANRHFSA-N

Compound name

(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

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]+	618.28572	242.7
[M+Na]+	640.26766	244.9
[M-H]-	616.27116	240.8
[M+NH4]+	635.31226	234.5
[M+K]+	656.24160	246.3
[M+H-H2O]+	600.27570	244.3
[M+HCOO]-	662.27664	235.9
[M+CH3COO]-	676.29229	239.4
[M+Na-2H]-	638.25311	234.8
[M]+	617.27789	245.6
[M]-	617.27899	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.28572

242.7

[M+Na]+

640.26766

244.9

[M-H]-

616.27116

240.8

[M+NH4]+

635.31226

234.5

[M+K]+

656.24160

246.3

[M+H-H2O]+

600.27570

244.3

[M+HCOO]-

662.27664

235.9

[M+CH3COO]-

676.29229

239.4

[M+Na-2H]-

638.25311

234.8

[M]+

617.27789

245.6

[M]-

617.27899

245.6

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

Vanzacaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe