CID 465198

[(1r,9ar)-9-methyl-4-phenyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-[trimethyl(dioxo)[?]yl]methanone

Structural Information

Molecular Formula
C31H38N2O3S
SMILES
C[C@@]12CC[C@]3(C1(C)C)CS(=O)(=O)N(C3C2)C(=O)[C@@H]4CCC(C5[C@H]4N(C6=CC=CC=C56)C)C7=CC=CC=C7
InChI
InChI=1S/C31H38N2O3S/c1-29(2)30(3)16-17-31(29)19-37(35,36)33(25(31)18-30)28(34)23-15-14-21(20-10-6-5-7-11-20)26-22-12-8-9-13-24(22)32(4)27(23)26/h5-13,21,23,25-27H,14-19H2,1-4H3/t21?,23-,25?,26?,27+,30+,31+/m1/s1
InChIKey
FPVACHQRZDTLSJ-GQDGVHHZSA-N
Compound name
[(1R,9aR)-9-methyl-4-phenyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-[(1R,7S)-7,10,10-trimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2603 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.26758 221.7
[M+Na]+ 541.24952 230.9
[M-H]- 517.25302 231.7
[M+NH4]+ 536.29412 244.5
[M+K]+ 557.22346 224.3
[M+H-H2O]+ 501.25756 215.8
[M+HCOO]- 563.25850 227.2
[M+CH3COO]- 577.27415 229.6
[M+Na-2H]- 539.23497 214.7
[M]+ 518.25975 225.2
[M]- 518.26085 225.2
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.