CID 484042

Sep-155584

Structural Information

Molecular Formula
C24H25Cl2N3O2
SMILES
CC(C)(C)C(=O)ON1CCC2C1C3=C(C=CC(=C3)Cl)N[C@@H]2C4=CNC5=C4C=C(C=C5)Cl
InChI
InChI=1S/C24H25Cl2N3O2/c1-24(2,3)23(30)31-29-9-8-15-21(18-12-27-19-6-4-13(25)10-16(18)19)28-20-7-5-14(26)11-17(20)22(15)29/h4-7,10-12,15,21-22,27-28H,8-9H2,1-3H3/t15?,21-,22?/m0/s1
InChIKey
IICDMYVWLMARIK-DKXYKWQCSA-N
Compound name
[(4S)-8-chloro-4-(5-chloro-1H-indol-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.1324 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.13968 213.2
[M+Na]+ 480.12162 222.4
[M-H]- 456.12512 215.9
[M+NH4]+ 475.16622 224.8
[M+K]+ 496.09556 213.3
[M+H-H2O]+ 440.12966 205.2
[M+HCOO]- 502.13060 213.0
[M+CH3COO]- 516.14625 219.8
[M+Na-2H]- 478.10707 209.9
[M]+ 457.13185 215.4
[M]- 457.13295 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.