CID 386810

Nsc679518

Structural Information

Molecular Formula
C31H31ClN2O5S2
SMILES
CC1=CC=C(C=C1)S(=O)CC(=O)N2CCC[C@@H]3[C@H]2C4=C(C[C@H]3Cl)N(C5=CC=CC=C54)S(=O)(=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C31H31ClN2O5S2/c1-20-9-13-22(14-10-20)40(36)19-29(35)33-17-5-7-24-26(32)18-28-30(31(24)33)25-6-3-4-8-27(25)34(28)41(37,38)23-15-11-21(39-2)12-16-23/h3-4,6,8-16,24,26,31H,5,7,17-19H2,1-2H3/t24-,26+,31-,40?/m0/s1
InChIKey
FUFMXEHZPUASGK-APLHKVLPSA-N
Compound name
1-[(4aR,5R,11cS)-5-chloro-7-(4-methoxyphenyl)sulfonyl-3,4,4a,5,6,11c-hexahydro-2H-pyrido[3,2-c]carbazol-1-yl]-2-(4-methylphenyl)sulfinylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1363 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.14358 239.0
[M+Na]+ 633.12552 245.6
[M-H]- 609.12902 247.1
[M+NH4]+ 628.17012 244.6
[M+K]+ 649.09946 239.3
[M+H-H2O]+ 593.13356 231.4
[M+HCOO]- 655.13450 236.0
[M+CH3COO]- 669.15015 243.9
[M+Na-2H]- 631.11097 238.1
[M]+ 610.13575 246.4
[M]- 610.13685 246.4
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.