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

literature stripe

Patent stripe

patents stripe