CID 15957838

Chembl206630

Structural Information

Molecular Formula
C20H23NO4S
SMILES
CCOC(=O)C1=C([C@@H]2[C@]1(SC3=CC=CC=C23)C(=O)OCC)N4CCCC4
InChI
InChI=1S/C20H23NO4S/c1-3-24-18(22)16-17(21-11-7-8-12-21)15-13-9-5-6-10-14(13)26-20(15,16)19(23)25-4-2/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3/t15-,20-/m1/s1
InChIKey
DOTGVUGSQYURGA-FOIQADDNSA-N
Compound name
diethyl (2aR,7bR)-1-pyrrolidin-1-yl-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.13477 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14205 186.6
[M+Na]+ 396.12399 191.1
[M-H]- 372.12749 193.2
[M+NH4]+ 391.16859 198.7
[M+K]+ 412.09793 191.1
[M+H-H2O]+ 356.13203 176.2
[M+HCOO]- 418.13297 198.2
[M+CH3COO]- 432.14862 216.4
[M+Na-2H]- 394.10944 183.5
[M]+ 373.13422 201.1
[M]- 373.13532 201.1
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.