CID 463369

Chembl87476

Structural Information

Molecular Formula
C37H36N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC5=CC=CC=C5C=C4)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H36N2O3/c40-35-33(23-27-12-4-1-5-13-27)38(25-29-16-8-3-9-17-29)37(42)39(34(36(35)41)24-28-14-6-2-7-15-28)26-30-20-21-31-18-10-11-19-32(31)22-30/h1-22,33-36,40-41H,23-26H2/t33-,34-,35+,36+/m1/s1
InChIKey
WKDQVKFIFTZIHF-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,4,7-tribenzyl-5,6-dihydroxy-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.2726 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.27988 247.9
[M+Na]+ 579.26182 250.6
[M-H]- 555.26532 258.0
[M+NH4]+ 574.30642 247.7
[M+K]+ 595.23576 246.3
[M+H-H2O]+ 539.26986 234.3
[M+HCOO]- 601.27080 257.4
[M+CH3COO]- 615.28645 250.8
[M+Na-2H]- 577.24727 244.0
[M]+ 556.27205 241.1
[M]- 556.27315 241.1
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

No patent data available for this compound.