CID 5480791

181869-03-4

Structural Information

Molecular Formula
C34H35NO5
SMILES
COC1=C(C=CC(=C1)OC2=CC=CC=C2)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)NC4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C34H35NO5/c1-39-32-22-29(40-28-13-6-3-7-14-28)17-16-25(32)19-27(36)20-26(18-23-10-4-2-5-11-23)34(38)35-33-30-15-9-8-12-24(30)21-31(33)37/h2-17,22,26-27,31,33,36-37H,18-21H2,1H3,(H,35,38)/t26-,27-,31-,33?/m1/s1
InChIKey
DZZREZWCXMMECK-SZRBNQSRSA-N
Compound name
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methoxy-4-phenoxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.2515 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.25878 230.8
[M+Na]+ 560.24072 230.7
[M-H]- 536.24422 240.1
[M+NH4]+ 555.28532 235.1
[M+K]+ 576.21466 225.5
[M+H-H2O]+ 520.24876 219.5
[M+HCOO]- 582.24970 245.3
[M+CH3COO]- 596.26535 247.6
[M+Na-2H]- 558.22617 226.4
[M]+ 537.25095 230.6
[M]- 537.25205 230.6
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.