CID 472047

(4r,5s,6s,7r)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H42N2O3
SMILES
C1=CC=C(C=C1)CCC[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CCCC5=CC=CC=C5)O)O
InChI
InChI=1S/C37H42N2O3/c40-35-33(25-13-23-29-15-5-1-6-16-29)38(27-31-19-9-3-10-20-31)37(42)39(28-32-21-11-4-12-22-32)34(36(35)41)26-14-24-30-17-7-2-8-18-30/h1-12,15-22,33-36,40-41H,13-14,23-28H2/t33-,34-,35+,36+/m1/s1
InChIKey
PCZZRLMYGNFQOV-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

562.3195 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.32678 248.6
[M+Na]+ 585.30872 249.0
[M-H]- 561.31222 257.3
[M+NH4]+ 580.35332 247.2
[M+K]+ 601.28266 245.1
[M+H-H2O]+ 545.31676 234.7
[M+HCOO]- 607.31770 258.6
[M+CH3COO]- 621.33335 250.9
[M+Na-2H]- 583.29417 242.9
[M]+ 562.31895 242.6
[M]- 562.32005 242.6
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

No patent data available for this compound.