CID 474299

(4r,5r)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C20H28N2O2
SMILES
C1CN(C(=O)N([C@@H]([C@@H]1O)CC2=CC=CC=C2)CC3CC3)CC4CC4
InChI
InChI=1S/C20H28N2O2/c23-19-10-11-21(13-16-6-7-16)20(24)22(14-17-8-9-17)18(19)12-15-4-2-1-3-5-15/h1-5,16-19,23H,6-14H2/t18-,19-/m1/s1
InChIKey
NKXWJFRKMKVSRE-RTBURBONSA-N
Compound name
(4R,5R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.2151 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.22238 179.7
[M+Na]+ 351.20432 182.9
[M-H]- 327.20782 187.2
[M+NH4]+ 346.24892 179.9
[M+K]+ 367.17826 182.6
[M+H-H2O]+ 311.21236 171.4
[M+HCOO]- 373.21330 192.8
[M+CH3COO]- 387.22895 185.5
[M+Na-2H]- 349.18977 177.4
[M]+ 328.21455 177.7
[M]- 328.21565 177.7
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.