CID 461804

Nsc674220

Structural Information

Molecular Formula
C30H34N2O5S2
SMILES
CC1=C2[C@H](C(CC1)C(=O)N3C4CC5CC[C@]4(C5(C)C)CS3(=O)=O)N(C6=CC=CC=C62)S(=O)(=O)C7=CC=CC=C7
InChI
InChI=1S/C30H34N2O5S2/c1-19-13-14-23(28(33)32-25-17-20-15-16-30(25,29(20,2)3)18-38(32,34)35)27-26(19)22-11-7-8-12-24(22)31(27)39(36,37)21-9-5-4-6-10-21/h4-12,20,23,25,27H,13-18H2,1-3H3/t20?,23?,25?,27-,30-/m0/s1
InChIKey
IATUUEDPDYQBBT-ICQXGHCBSA-N
Compound name
[(9aS)-9-(benzenesulfonyl)-4-methyl-1,2,3,9a-tetrahydrocarbazol-1-yl]-[(1R)-10,10-dimethyl-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

566.1909 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.19818 231.6
[M+Na]+ 589.18012 240.8
[M-H]- 565.18362 241.2
[M+NH4]+ 584.22472 250.9
[M+K]+ 605.15406 236.9
[M+H-H2O]+ 549.18816 230.3
[M+HCOO]- 611.18910 233.7
[M+CH3COO]- 625.20475 239.0
[M+Na-2H]- 587.16557 229.5
[M]+ 566.19035 239.4
[M]- 566.19145 239.4
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.