CID 507046

N-{(1s)-2-[(6s,10s)-11-(cyclopropylcarbonyl)-12-oxo-7,11-diazaspiro[1,3-dithiolane-2,8'-bicyclo[3.3.0]octane]-7-yl]-1-(methylethyl)-2-oxoethyl}(tert-butoxy)carboxamide

Structural Information

Molecular Formula
C22H33N3O5S2
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(C(=O)N2C(=O)C4CC4)SCCS3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H33N3O5S2/c1-12(2)15(23-20(29)30-21(3,4)5)18(27)24-9-8-14-16(24)22(31-10-11-32-22)19(28)25(14)17(26)13-6-7-13/h12-16H,6-11H2,1-5H3,(H,23,29)/t14-,15-,16-/m0/s1
InChIKey
ILXNFCOQWULBGG-JYJNAYRXSA-N
Compound name
tert-butyl N-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.18616 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19344 206.8
[M+Na]+ 506.17538 209.9
[M-H]- 482.17888 212.2
[M+NH4]+ 501.21998 216.0
[M+K]+ 522.14932 207.7
[M+H-H2O]+ 466.18342 206.3
[M+HCOO]- 528.18436 207.1
[M+CH3COO]- 542.20001 234.2
[M+Na-2H]- 504.16083 200.4
[M]+ 483.18561 212.3
[M]- 483.18671 212.3
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.