CID 15956403

Chembl206177

Structural Information

Molecular Formula
C21H17ClN2O
SMILES
CC1([C@@H]([C@]12C3=C(C=CC(=C3)Cl)NC2=O)C4=NC5=CC=CC=C5C=C4)C
InChI
InChI=1S/C21H17ClN2O/c1-20(2)18(17-9-7-12-5-3-4-6-15(12)23-17)21(20)14-11-13(22)8-10-16(14)24-19(21)25/h3-11,18H,1-2H3,(H,24,25)/t18-,21-/m0/s1
InChIKey
KZRAIIODXDVQAW-RXVVDRJESA-N
Compound name
(3R,3'S)-5-chloro-2',2'-dimethyl-3'-quinolin-2-ylspiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.10294 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11022 186.1
[M+Na]+ 371.09216 200.2
[M-H]- 347.09566 193.5
[M+NH4]+ 366.13676 200.3
[M+K]+ 387.06610 191.6
[M+H-H2O]+ 331.10020 178.1
[M+HCOO]- 393.10114 198.0
[M+CH3COO]- 407.11679 196.6
[M+Na-2H]- 369.07761 189.5
[M]+ 348.10239 190.5
[M]- 348.10349 190.5
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.