CID 5276594

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

Structural Information

Molecular Formula
C21H33N3O4S2
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(C(=O)N2C(=O)C4CC4)SCCS3)NOC(C)(C)C
InChI
InChI=1S/C21H33N3O4S2/c1-12(2)15(22-28-20(3,4)5)18(26)23-9-8-14-16(23)21(29-10-11-30-21)19(27)24(14)17(25)13-6-7-13/h12-16,22H,6-11H2,1-5H3/t14-,15-,16-/m0/s1
InChIKey
OUOYWRWOKWCXCY-JYJNAYRXSA-N
Compound name
(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-1'-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]butanoyl]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

455.19125 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.19853 200.9
[M+Na]+ 478.18047 204.8
[M-H]- 454.18397 206.5
[M+NH4]+ 473.22507 211.4
[M+K]+ 494.15441 202.2
[M+H-H2O]+ 438.18851 199.7
[M+HCOO]- 500.18945 202.2
[M+CH3COO]- 514.20510 230.6
[M+Na-2H]- 476.16592 194.8
[M]+ 455.19070 206.0
[M]- 455.19180 206.0
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.