CID 5480789

181869-00-1

Structural Information

Molecular Formula
C28H31NO4
SMILES
COC1=CC=CC=C1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NC3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C28H31NO4/c1-33-26-14-8-6-12-21(26)16-23(30)17-22(15-19-9-3-2-4-10-19)28(32)29-27-24-13-7-5-11-20(24)18-25(27)31/h2-14,22-23,25,27,30-31H,15-18H2,1H3,(H,29,32)/t22-,23-,25-,27?/m1/s1
InChIKey
VTJWLHFZGLMJOJ-WFUVGBLUSA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methoxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23258 209.4
[M+Na]+ 468.21452 210.7
[M-H]- 444.21802 216.2
[M+NH4]+ 463.25912 218.4
[M+K]+ 484.18846 205.5
[M+H-H2O]+ 428.22256 200.1
[M+HCOO]- 490.22350 225.1
[M+CH3COO]- 504.23915 230.8
[M+Na-2H]- 466.19997 206.3
[M]+ 445.22475 208.5
[M]- 445.22585 208.5
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.