CID 21585559

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

Structural Information

Molecular Formula
C20H28ClNO4
SMILES
C[C@]12CC[C@@H](C([C@@H]1C(=O)CC(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)(C)C)Cl
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/h11-13,15,17,23H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13+,15+,17+,20-/m1/s1
InChIKey
DHBKZHLIAPOHDP-XWFOUZAQSA-N
Compound name
(3R)-3-[(1S)-2-[(1S,4aR,6S,8aR)-6-chloro-5,5,8a-trimethyl-2-methylidene-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 187.5
[M+Na]+ 404.15992 194.5
[M-H]- 380.16342 190.3
[M+NH4]+ 399.20452 204.8
[M+K]+ 420.13386 187.7
[M+H-H2O]+ 364.16796 183.9
[M+HCOO]- 426.16890 191.8
[M+CH3COO]- 440.18455 215.8
[M+Na-2H]- 402.14537 182.5
[M]+ 381.17015 183.2
[M]- 381.17125 183.2
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.