CID 456404

(3s,6r,7r)-1,3,4,7-tetrabenzyl-6-hydroxy-1,4-diazepan-2-one

Structural Information

Molecular Formula
C33H34N2O2
SMILES
C1[C@H]([C@H](N(C(=O)[C@@H](N1CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H34N2O2/c36-32-25-34(23-28-17-9-3-10-18-28)31(22-27-15-7-2-8-16-27)33(37)35(24-29-19-11-4-12-20-29)30(32)21-26-13-5-1-6-14-26/h1-20,30-32,36H,21-25H2/t30-,31+,32-/m1/s1
InChIKey
OGPHGMQVTRWSBB-YKILCQELSA-N
Compound name
(3S,6R,7R)-1,3,4,7-tetrabenzyl-6-hydroxy-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.26202 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.26930 230.2
[M+Na]+ 513.25124 232.3
[M-H]- 489.25474 240.4
[M+NH4]+ 508.29584 232.1
[M+K]+ 529.22518 228.3
[M+H-H2O]+ 473.25928 216.8
[M+HCOO]- 535.26022 242.8
[M+CH3COO]- 549.27587 234.6
[M+Na-2H]- 511.23669 227.2
[M]+ 490.26147 223.0
[M]- 490.26257 223.0
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.