CID 15956371

Chembl203242

Structural Information

Molecular Formula
C20H15ClN2O3S
SMILES
C1[C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CN4S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C20H15ClN2O3S/c21-13-8-9-17-15(11-13)20(19(24)22-17)12-16(20)18-7-4-10-23(18)27(25,26)14-5-2-1-3-6-14/h1-11,16H,12H2,(H,22,24)/t16-,20-/m1/s1
InChIKey
PSSRUNSGLJEJRN-OXQOHEQNSA-N
Compound name
(2'S,3S)-2'-[1-(benzenesulfonyl)pyrrol-2-yl]-5-chlorospiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.0492 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05648 190.5
[M+Na]+ 421.03842 203.6
[M-H]- 397.04192 200.7
[M+NH4]+ 416.08302 201.9
[M+K]+ 437.01236 195.9
[M+H-H2O]+ 381.04646 185.4
[M+HCOO]- 443.04740 200.4
[M+CH3COO]- 457.06305 200.9
[M+Na-2H]- 419.02387 191.1
[M]+ 398.04865 197.3
[M]- 398.04975 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.