CID 513164

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-cyclohexyl-urea

Structural Information

Molecular Formula
C25H38N4O4
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)NC5CCCCC5
InChI
InChI=1S/C25H38N4O4/c1-15(2)19(27-24(33)26-17-7-4-3-5-8-17)22(31)28-14-11-18-20(28)25(12-6-13-25)23(32)29(18)21(30)16-9-10-16/h15-20H,3-14H2,1-2H3,(H2,26,27,33)/t18-,19-,20-/m0/s1
InChIKey
JVMJWUOZTYOUOH-UFYCRDLUSA-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-cyclohexylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.2893 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.29658 210.7
[M+Na]+ 481.27852 208.3
[M-H]- 457.28202 217.8
[M+NH4]+ 476.32312 210.8
[M+K]+ 497.25246 208.0
[M+H-H2O]+ 441.28656 199.6
[M+HCOO]- 503.28750 217.6
[M+CH3COO]- 517.30315 239.8
[M+Na-2H]- 479.26397 201.2
[M]+ 458.28875 213.7
[M]- 458.28985 213.7
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.