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]+ 446.232576 209.4
[M+Na]+ 468.214518 210.7
[M-H]- 444.218024 216.2
[M+NH4]+ 463.259123 218.4
[M+K]+ 484.188458 205.5
[M+H-H2O]+ 428.222560 200.1
[M+HCOO]- 490.223501 225.1
[M+CH3COO]- 504.239151 230.8
[M+Na-2H]- 466.199966 206.3
[M]+ 445.22475142 208.5
[M]- 445.22584858 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.