CID 507047

N-{(1s)-2-[(6s,10s)-11-(2-methylpropanoyl)-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
C22H35N3O5S2
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(C(=O)N2C(=O)C(C)C)SCCS3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H35N3O5S2/c1-12(2)15(23-20(29)30-21(5,6)7)18(27)24-9-8-14-16(24)22(31-10-11-32-22)19(28)25(14)17(26)13(3)4/h12-16H,8-11H2,1-7H3,(H,23,29)/t14-,15-,16-/m0/s1
InChIKey
YFEXRUXMULZKHN-JYJNAYRXSA-N
Compound name
tert-butyl N-[(2S)-1-[(3'aS,6'aS)-4'-(2-methylpropanoyl)-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

485.2018 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.20908 216.1
[M+Na]+ 508.19102 217.5
[M-H]- 484.19452 218.6
[M+NH4]+ 503.23562 230.1
[M+K]+ 524.16496 217.7
[M+H-H2O]+ 468.19906 214.9
[M+HCOO]- 530.20000 215.4
[M+CH3COO]- 544.21565 235.5
[M+Na-2H]- 506.17647 208.2
[M]+ 485.20125 219.8
[M]- 485.20235 219.8
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.