CID 197279

Hoe 065

Structural Information

Molecular Formula
C31H48N2O5
SMILES
CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC
InChI
InChI=1S/C31H48N2O5/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24/h10-12,15-16,23,25-28,32H,4-9,13-14,17-22H2,1-3H3/t23-,25-,26-,27-,28-/m0/s1
InChIKey
IKDBKPNTDSFTKO-BLVAWXTGSA-N
Compound name
octyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

110
Patents

528.3563 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.36358 234.1
[M+Na]+ 551.34552 236.5
[M+NH4]+ 546.39012 236.5
[M+K]+ 567.31946 235.6
[M-H]- 527.34902 233.4
[M+Na-2H]- 549.33097 231.5
[M]+ 528.35575 233.4
[M]- 528.35685 233.4
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

patents stripe