CID 5276596

(3'as,6'as)-1'-[(2s)-2-(tert-butoxyamino)-3-methyl-butanoyl]-4'-(2-methylpropanoyl)spiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-5'-one

Structural Information

Molecular Formula
C21H35N3O4S2
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(C(=O)N2C(=O)C(C)C)SCCS3)NOC(C)(C)C
InChI
InChI=1S/C21H35N3O4S2/c1-12(2)15(22-28-20(5,6)7)18(26)23-9-8-14-16(23)21(29-10-11-30-21)19(27)24(14)17(25)13(3)4/h12-16,22H,8-11H2,1-7H3/t14-,15-,16-/m0/s1
InChIKey
UWPDQJGAXZWRSB-JYJNAYRXSA-N
Compound name
(3'aS,6'aS)-1'-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]butanoyl]-4'-(2-methylpropanoyl)spiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-5'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.2069 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.21418 210.5
[M+Na]+ 480.19612 212.7
[M-H]- 456.19962 213.1
[M+NH4]+ 475.24072 225.7
[M+K]+ 496.17006 212.2
[M+H-H2O]+ 440.20416 208.7
[M+HCOO]- 502.20510 210.7
[M+CH3COO]- 516.22075 231.7
[M+Na-2H]- 478.18157 202.8
[M]+ 457.20635 213.7
[M]- 457.20745 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.