CID 5479349

Chembl265516

Structural Information

Molecular Formula
C34H42N2O5
SMILES
CC1=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/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,31+/m1/s1
InChIKey
CYHCGEKJFIIQML-RWUKFNQSSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[(4-methylphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

558.3094 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.31668 237.6
[M+Na]+ 581.29862 234.9
[M-H]- 557.30212 243.5
[M+NH4]+ 576.34322 241.4
[M+K]+ 597.27256 231.9
[M+H-H2O]+ 541.30666 228.4
[M+HCOO]- 603.30760 248.9
[M+CH3COO]- 617.32325 255.2
[M+Na-2H]- 579.28407 232.1
[M]+ 558.30885 236.9
[M]- 558.30995 236.9
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

No patent data available for this compound.