CID 3058125

74627-52-4

Structural Information

Molecular Formula
C19H25N3O3S
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C(=O)N)S(=O)(=O)C
InChI
InChI=1S/C19H25N3O3S/c1-22-10-11(7-17(19(20)23)26(2,24)25)6-14-13-4-3-5-15-18(13)12(9-21-15)8-16(14)22/h3-5,9,11,14,16-17,21H,6-8,10H2,1-2H3,(H2,20,23)/t11-,14?,16+,17?/m0/s1
InChIKey
XROCISPPIFJWFJ-IMRSMNKHSA-N
Compound name
3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.16165 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16893 187.5
[M+Na]+ 398.15087 193.5
[M-H]- 374.15437 187.7
[M+NH4]+ 393.19547 201.2
[M+K]+ 414.12481 188.3
[M+H-H2O]+ 358.15891 181.4
[M+HCOO]- 420.15985 193.1
[M+CH3COO]- 434.17550 218.6
[M+Na-2H]- 396.13632 188.5
[M]+ 375.16110 188.1
[M]- 375.16220 188.1
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.