CID 5482936

Chembl109952

Structural Information

Molecular Formula
C39H42N2O5
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)CC(C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)O
InChI
InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1
InChIKey
NNOFYWJFSHHUJW-NDYAMACHSA-N
Compound name
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

618.3094 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31668 242.6
[M+Na]+ 641.29862 238.1
[M-H]- 617.30212 251.0
[M+NH4]+ 636.34322 245.0
[M+K]+ 657.27256 233.5
[M+H-H2O]+ 601.30666 233.5
[M+HCOO]- 663.30760 252.3
[M+CH3COO]- 677.32325 244.4
[M+Na-2H]- 639.28407 234.7
[M]+ 618.30885 238.6
[M]- 618.30995 238.6
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.