CID 15956381

Chembl383622

Structural Information

Molecular Formula
C20H18ClNO5
SMILES
COC1=CC(=C(C(=C1)OC)[C@H]2C[C@@]23C4=C(C=CC(=C4)Cl)NC3=O)C(=O)OC
InChI
InChI=1S/C20H18ClNO5/c1-25-11-7-12(18(23)27-3)17(16(8-11)26-2)14-9-20(14)13-6-10(21)4-5-15(13)22-19(20)24/h4-8,14H,9H2,1-3H3,(H,22,24)/t14-,20-/m1/s1
InChIKey
UVUGTENMUGEBSU-JLTOFOAXSA-N
Compound name
methyl 2-[(1'R,3S)-5-chloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.08734 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09462 187.1
[M+Na]+ 410.07656 199.4
[M-H]- 386.08006 195.4
[M+NH4]+ 405.12116 198.5
[M+K]+ 426.05050 193.1
[M+H-H2O]+ 370.08460 181.5
[M+HCOO]- 432.08554 201.0
[M+CH3COO]- 446.10119 218.1
[M+Na-2H]- 408.06201 187.5
[M]+ 387.08679 196.6
[M]- 387.08789 196.6
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.