CID 15957840

Ditert-butyl (2ar,7br)-1-pyrrolidin-1-yl-7bh-cyclobuta[b]benzothiophene-2,2a-dicarboxylate

Structural Information

Molecular Formula
C24H31NO4S
SMILES
CC(C)(C)OC(=O)C1=C([C@@H]2[C@]1(SC3=CC=CC=C23)C(=O)OC(C)(C)C)N4CCCC4
InChI
InChI=1S/C24H31NO4S/c1-22(2,3)28-20(26)18-19(25-13-9-10-14-25)17-15-11-7-8-12-16(15)30-24(17,18)21(27)29-23(4,5)6/h7-8,11-12,17H,9-10,13-14H2,1-6H3/t17-,24-/m1/s1
InChIKey
GRPTXKXXBXTROF-MZNJEOGPSA-N
Compound name
ditert-butyl (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

429.1974 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.204676 207.7
[M+Na]+ 452.186618 210.8
[M-H]- 428.190124 213.9
[M+NH4]+ 447.231223 217.7
[M+K]+ 468.160558 211.5
[M+H-H2O]+ 412.194660 198.3
[M+HCOO]- 474.195601 214.7
[M+CH3COO]- 488.211251 227.2
[M+Na-2H]- 450.172066 205.4
[M]+ 429.19685142 222.3
[M]- 429.19794858 222.3
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.