CID 506164

3-(1-piperidyl)propyl n-[(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]carbamate

Structural Information

Molecular Formula
C28H44N4O5
SMILES
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(C(=O)N2C(=O)C3CC3)C4CCC4)NC(=O)OCCCN5CCCCC5
InChI
InChI=1S/C28H44N4O5/c1-18(2)23(29-28(36)37-17-7-15-30-13-4-3-5-14-30)27(35)31-16-12-21-24(31)22(19-8-6-9-19)26(34)32(21)25(33)20-10-11-20/h18-24H,3-17H2,1-2H3,(H,29,36)/t21-,22?,23-,24-/m0/s1
InChIKey
IQJYQDQZWOCVKO-CNTOOOFYSA-N
Compound name
3-piperidin-1-ylpropyl N-[(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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.3312 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.33848 225.7
[M+Na]+ 539.32042 221.9
[M-H]- 515.32392 231.9
[M+NH4]+ 534.36502 220.3
[M+K]+ 555.29436 220.8
[M+H-H2O]+ 499.32846 212.4
[M+HCOO]- 561.32940 230.1
[M+CH3COO]- 575.34505 248.6
[M+Na-2H]- 537.30587 211.9
[M]+ 516.33065 231.0
[M]- 516.33175 231.0
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.