CID 5480792

181869-04-5

Structural Information

Molecular Formula
C31H37NO4
SMILES
CC(C)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/C31H37NO4/c1-21(2)20-36-29-15-9-7-13-24(29)17-26(33)18-25(16-22-10-4-3-5-11-22)31(35)32-30-27-14-8-6-12-23(27)19-28(30)34/h3-15,21,25-26,28,30,33-34H,16-20H2,1-2H3,(H,32,35)/t25-,26-,28-,30?/m1/s1
InChIKey
VQILKAMUCUQKMU-BEPWEYTRSA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(2-methylpropoxy)phenyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.27225 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.27953 222.6
[M+Na]+ 510.26147 222.1
[M-H]- 486.26497 228.8
[M+NH4]+ 505.30607 229.7
[M+K]+ 526.23541 217.1
[M+H-H2O]+ 470.26951 213.0
[M+HCOO]- 532.27045 236.2
[M+CH3COO]- 546.28610 240.2
[M+Na-2H]- 508.24692 216.8
[M]+ 487.27170 222.0
[M]- 487.27280 222.0
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.