CID 10811821

(3r)-3-[(2s,3as,5ar,7r,8r,9ar,9br)-7,8-dichloro-3a,6,6,9a-tetramethyl-5-oxo-1,2,4,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]pyrrolidine-2,5-dione

Structural Information

Molecular Formula
C20H27Cl2NO4
SMILES
C[C@]12C[C@H]([C@@H](C([C@@H]1C(=O)C[C@]3([C@@H]2C[C@H](O3)[C@H]4CC(=O)NC4=O)C)(C)C)Cl)Cl
InChI
InChI=1S/C20H27Cl2NO4/c1-18(2)15-11(24)8-20(4)13(19(15,3)7-10(21)16(18)22)6-12(27-20)9-5-14(25)23-17(9)26/h9-10,12-13,15-16H,5-8H2,1-4H3,(H,23,25,26)/t9-,10-,12+,13-,15+,16+,19-,20+/m1/s1
InChIKey
UYNSKTVHKLBLLY-JFPJHDDYSA-N
Compound name
(3R)-3-[(2S,3aS,5aR,7R,8R,9aR,9bR)-7,8-dichloro-3a,6,6,9a-tetramethyl-5-oxo-1,2,4,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-yl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.1317 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13898 192.7
[M+Na]+ 438.12092 202.6
[M-H]- 414.12442 198.0
[M+NH4]+ 433.16552 213.2
[M+K]+ 454.09486 195.8
[M+H-H2O]+ 398.12896 190.1
[M+HCOO]- 460.12990 192.4
[M+CH3COO]- 474.14555 201.7
[M+Na-2H]- 436.10637 188.8
[M]+ 415.13115 191.9
[M]- 415.13225 191.9
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.