CID 5481997

(2s)-4-(benzofuran-5-ylmethyl)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-piperazine-2-carboxamide

Structural Information

Molecular Formula
C39H48N4O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC6=C(C=C5)OC=C6
InChI
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(23-27-13-14-35-29(20-27)15-18-48-35)16-17-43(33)24-31(44)21-30(19-26-9-5-4-6-10-26)37(46)40-36-32-12-8-7-11-28(32)22-34(36)45/h4-15,18,20,30-31,33-34,36,44-45H,16-17,19,21-25H2,1-3H3,(H,40,46)(H,41,47)/t30-,31+,33+,34-,36+/m1/s1
InChIKey
LDBPJEKKLKFZHH-DCGJKTOASA-N
Compound name
(2S)-4-(1-benzofuran-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.3625 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.36978 252.2
[M+Na]+ 675.35172 248.8
[M-H]- 651.35522 260.6
[M+NH4]+ 670.39632 250.6
[M+K]+ 691.32566 245.7
[M+H-H2O]+ 635.35976 242.2
[M+HCOO]- 697.36070 258.0
[M+CH3COO]- 711.37635 271.9
[M+Na-2H]- 673.33717 246.0
[M]+ 652.36195 250.6
[M]- 652.36305 250.6
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.