CID 21585558

(3r)-3-[(1s)-2-[(1s,4ar,6s,8ar)-6-chloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

Structural Information

Molecular Formula
C20H28ClNO4
SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@H]1C[C@@H]([C@H]3CC(=O)NC3=O)O)(CC[C@@H](C2(C)C)Cl)C
InChI
InChI=1S/C20H28ClNO4/c1-10-7-14(24)17-19(2,3)15(21)5-6-20(17,4)12(10)9-13(23)11-8-16(25)22-18(11)26/h7,11-13,15,17,23H,5-6,8-9H2,1-4H3,(H,22,25,26)/t11-,12+,13+,15+,17+,20-/m1/s1
InChIKey
YSWCBVKUWUJGKF-XWFOUZAQSA-N
Compound name
(3R)-3-[(1S)-2-[(1S,4aR,6S,8aR)-6-chloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1707 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17798 187.1
[M+Na]+ 404.15992 194.8
[M-H]- 380.16342 190.3
[M+NH4]+ 399.20452 204.6
[M+K]+ 420.13386 188.5
[M+H-H2O]+ 364.16796 183.2
[M+HCOO]- 426.16890 192.7
[M+CH3COO]- 440.18455 216.0
[M+Na-2H]- 402.14537 182.9
[M]+ 381.17015 185.0
[M]- 381.17125 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.