CID 15956390

Chembl378071

Structural Information

Molecular Formula
C18H17ClN2O2
SMILES
CC1=CN=C(C(=C1OC)C)[C@H]2C[C@@]23C4=C(C=CC(=C4)Cl)NC3=O
InChI
InChI=1S/C18H17ClN2O2/c1-9-8-20-15(10(2)16(9)23-3)13-7-18(13)12-6-11(19)4-5-14(12)21-17(18)22/h4-6,8,13H,7H2,1-3H3,(H,21,22)/t13-,18-/m1/s1
InChIKey
NGTOQCATKBCVGZ-FZKQIMNGSA-N
Compound name
(2'S,3S)-5-chloro-2'-(4-methoxy-3,5-dimethylpyridin-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.09787 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10515 178.6
[M+Na]+ 351.08709 192.5
[M-H]- 327.09059 185.6
[M+NH4]+ 346.13169 191.3
[M+K]+ 367.06103 184.5
[M+H-H2O]+ 311.09513 171.8
[M+HCOO]- 373.09607 192.3
[M+CH3COO]- 387.11172 189.8
[M+Na-2H]- 349.07254 180.0
[M]+ 328.09732 184.7
[M]- 328.09842 184.7
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.