CID 513161

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-isopropyl-urea

Structural Information

Molecular Formula
C22H34N4O4
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)NC(C)C
InChI
InChI=1S/C22H34N4O4/c1-12(2)16(24-21(30)23-13(3)4)19(28)25-11-8-15-17(25)22(9-5-10-22)20(29)26(15)18(27)14-6-7-14/h12-17H,5-11H2,1-4H3,(H2,23,24,30)/t15-,16-,17-/m0/s1
InChIKey
JMEFJSKNCLRHDX-ULQDDVLXSA-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-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.258 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.26528 207.0
[M+Na]+ 441.24722 207.0
[M-H]- 417.25072 212.7
[M+NH4]+ 436.29182 209.3
[M+K]+ 457.22116 206.9
[M+H-H2O]+ 401.25526 196.8
[M+HCOO]- 463.25620 216.5
[M+CH3COO]- 477.27185 235.0
[M+Na-2H]- 439.23267 198.1
[M]+ 418.25745 214.6
[M]- 418.25855 214.6
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.