CID 474973

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

Structural Information

Molecular Formula
C19H22N2O2
SMILES
C1[C@H]([C@H](NC(=O)[C@@H](N1)CC2=CC=CC=C2)CC3=CC=CC=C3)O
InChI
InChI=1S/C19H22N2O2/c22-18-13-20-17(12-15-9-5-2-6-10-15)19(23)21-16(18)11-14-7-3-1-4-8-14/h1-10,16-18,20,22H,11-13H2,(H,21,23)/t16-,17+,18-/m1/s1
InChIKey
NYJXVBOCETVOLM-FGTMMUONSA-N
Compound name
(3S,6R,7R)-3,7-dibenzyl-6-hydroxy-1,4-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16812 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 175.9
[M+Na]+ 333.15734 179.0
[M-H]- 309.16084 179.2
[M+NH4]+ 328.20194 184.6
[M+K]+ 349.13128 176.9
[M+H-H2O]+ 293.16538 166.6
[M+HCOO]- 355.16632 188.7
[M+CH3COO]- 369.18197 183.2
[M+Na-2H]- 331.14279 176.9
[M]+ 310.16757 166.0
[M]- 310.16867 166.0
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.