CID 456616

Chembl432566

Structural Information

Molecular Formula
C41H38N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC4=CC=CC=C43)CC5=CC=CC6=CC=CC=C65)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H38N2O3/c44-39-37(25-29-13-3-1-4-14-29)42(27-33-21-11-19-31-17-7-9-23-35(31)33)41(46)43(38(40(39)45)26-30-15-5-2-6-16-30)28-34-22-12-20-32-18-8-10-24-36(32)34/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
InChIKey
XVVVWGGOGOEGCN-WESAGZJESA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-1-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

606.28827 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.29555 261.8
[M+Na]+ 629.27749 265.6
[M-H]- 605.28099 272.7
[M+NH4]+ 624.32209 260.5
[M+K]+ 645.25143 260.5
[M+H-H2O]+ 589.28553 247.5
[M+HCOO]- 651.28647 270.4
[M+CH3COO]- 665.30212 264.0
[M+Na-2H]- 627.26294 258.6
[M]+ 606.28772 256.2
[M]- 606.28882 256.2
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.