CID 5479350

Chembl297620

Structural Information

Molecular Formula
C37H48N2O5
SMILES
CC(C)(C)C1=CC=C(C=C1)C[C@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C37H48N2O5/c1-36(2,3)28-18-16-25(17-19-28)20-27(34(42)39-33-29-15-11-10-14-26(29)22-32(33)41)23-31(40)30(21-24-12-8-7-9-13-24)38-35(43)44-37(4,5)6/h7-19,27,30-33,40-41H,20-23H2,1-6H3,(H,38,43)(H,39,42)/t27-,30+,31+,32-,33+/m1/s1
InChIKey
JBEBAOJLXPMRIO-HXPZKNJNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[(4-tert-butylphenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

600.3563 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.36358 247.9
[M+Na]+ 623.34552 244.2
[M-H]- 599.34902 253.5
[M+NH4]+ 618.39012 250.1
[M+K]+ 639.31946 241.7
[M+H-H2O]+ 583.35356 239.1
[M+HCOO]- 645.35450 256.6
[M+CH3COO]- 659.37015 263.4
[M+Na-2H]- 621.33097 242.7
[M]+ 600.35575 247.6
[M]- 600.35685 247.6
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.