CID 513158

1-[(1s)-1-[(3as,6ar)-4-(cyclopropanecarbonyl)-5-oxo-spiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-carbonyl]-2-methyl-propyl]-3-ethyl-urea

Structural Information

Molecular Formula
C21H32N4O4
SMILES
CCNC(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4
InChI
InChI=1S/C21H32N4O4/c1-4-22-20(29)23-15(12(2)3)18(27)24-11-8-14-16(24)21(9-5-10-21)19(28)25(14)17(26)13-6-7-13/h12-16H,4-11H2,1-3H3,(H2,22,23,29)/t14-,15-,16-/m0/s1
InChIKey
OONUQMXIVNPAIE-JYJNAYRXSA-N
Compound name
1-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.24237 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.24965 202.5
[M+Na]+ 427.23159 203.3
[M-H]- 403.23509 208.3
[M+NH4]+ 422.27619 205.4
[M+K]+ 443.20553 202.8
[M+H-H2O]+ 387.23963 192.1
[M+HCOO]- 449.24057 213.2
[M+CH3COO]- 463.25622 231.5
[M+Na-2H]- 425.21704 195.0
[M]+ 404.24182 210.3
[M]- 404.24292 210.3
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.