CID 469635

Chembl166774

Structural Information

Molecular Formula
C39H48N4O5
SMILES
CNCCOC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)OCCNC)O)O
InChI
InChI=1S/C39H48N4O5/c1-40-21-23-47-33-17-13-29(14-18-33)25-35-37(44)38(45)36(26-30-15-19-34(20-16-30)48-24-22-41-2)43(28-32-11-7-4-8-12-32)39(46)42(35)27-31-9-5-3-6-10-31/h3-20,35-38,40-41,44-45H,21-28H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKey
RQGOZGUHFFHTEO-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.3625 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.36978 267.4
[M+Na]+ 675.35172 266.2
[M-H]- 651.35522 276.6
[M+NH4]+ 670.39632 262.3
[M+K]+ 691.32566 265.7
[M+H-H2O]+ 635.35976 252.1
[M+HCOO]- 697.36070 278.9
[M+CH3COO]- 711.37635 270.9
[M+Na-2H]- 673.33717 261.8
[M]+ 652.36195 264.5
[M]- 652.36305 264.5
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.