CID 506165

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-(4-pyridylmethyl)urea

Structural Information

Molecular Formula
C26H35N5O4
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2C(=O)C3CC3)C4CCC4)NC(=O)NCC5=CC=NC=C5
InChI
InChI=1S/C26H35N5O4/c1-15(2)21(29-26(35)28-14-16-8-11-27-12-9-16)25(34)30-13-10-19-22(30)20(17-4-3-5-17)24(33)31(19)23(32)18-6-7-18/h8-9,11-12,15,17-22H,3-7,10,13-14H2,1-2H3,(H2,28,29,35)/t19-,20?,21-,22-/m0/s1
InChIKey
UYTRPEUGYBEMIJ-UZVDJONISA-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-(pyridin-4-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.2689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.27618 217.0
[M+Na]+ 504.25812 216.0
[M-H]- 480.26162 224.9
[M+NH4]+ 499.30272 213.0
[M+K]+ 520.23206 214.3
[M+H-H2O]+ 464.26616 203.2
[M+HCOO]- 526.26710 227.1
[M+CH3COO]- 540.28275 245.1
[M+Na-2H]- 502.24357 207.1
[M]+ 481.26835 223.7
[M]- 481.26945 223.7
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.