CID 5276600

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

Structural Information

Molecular Formula
C25H38N4O4
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCCC3)C(=O)N2C(=O)C4CC4)NC(=O)NC5CCCC5
InChI
InChI=1S/C25H38N4O4/c1-15(2)19(27-24(33)26-17-7-3-4-8-17)22(31)28-14-11-18-20(28)25(12-5-6-13-25)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
HQMBJIGIIQHQRG-UFYCRDLUSA-N
Compound name
1-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclopentane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 205.9
[M+Na]+ 481.27852 206.0
[M-H]- 457.28202 215.0
[M+NH4]+ 476.32312 215.7
[M+K]+ 497.25246 202.6
[M+H-H2O]+ 441.28656 202.3
[M+HCOO]- 503.28750 216.2
[M+CH3COO]- 517.30315 236.3
[M+Na-2H]- 479.26397 194.8
[M]+ 458.28875 202.1
[M]- 458.28985 202.1
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.