CID 506166

1-[(1s)-1-[(3as,6ar)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-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]1C(C(=O)N2C(=O)C3CC3)C4CCC4)NC(=O)NC5CCCC5
InChI
InChI=1S/C25H38N4O4/c1-14(2)20(27-25(33)26-17-8-3-4-9-17)24(32)28-13-12-18-21(28)19(15-6-5-7-15)23(31)29(18)22(30)16-10-11-16/h14-21H,3-13H2,1-2H3,(H2,26,27,33)/t18-,19?,20-,21-/m0/s1
InChIKey
QAHMOANEYSZNDF-JMESPPODSA-N
Compound name
1-[(2S)-1-[(3aS,6aR)-6-cyclobutyl-4-(cyclopropanecarbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.2893 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.29658 206.9
[M+Na]+ 481.27852 204.1
[M-H]- 457.28202 215.9
[M+NH4]+ 476.32312 206.7
[M+K]+ 497.25246 203.3
[M+H-H2O]+ 441.28656 195.9
[M+HCOO]- 503.28750 216.2
[M+CH3COO]- 517.30315 240.7
[M+Na-2H]- 479.26397 194.4
[M]+ 458.28875 211.3
[M]- 458.28985 211.3
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.