CID 463365

Chembl85915

Structural Information

Molecular Formula
C34H38N2O3
SMILES
CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=CC=CC=C3C=C2)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C34H38N2O3/c1-2-3-20-35-30(22-25-12-6-4-7-13-25)32(37)33(38)31(23-26-14-8-5-9-15-26)36(34(35)39)24-27-18-19-28-16-10-11-17-29(28)21-27/h4-19,21,30-33,37-38H,2-3,20,22-24H2,1H3/t30-,31-,32+,33+/m1/s1
InChIKey
OOJVHJCVKLRBDZ-FYZVQMPESA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1-butyl-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

522.28827 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.29555 238.3
[M+Na]+ 545.27749 241.1
[M-H]- 521.28099 245.9
[M+NH4]+ 540.32209 240.2
[M+K]+ 561.25143 237.4
[M+H-H2O]+ 505.28553 225.8
[M+HCOO]- 567.28647 248.0
[M+CH3COO]- 581.30212 242.0
[M+Na-2H]- 543.26294 234.0
[M]+ 522.28772 233.4
[M]- 522.28882 233.4
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.