CID 454189

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

Structural Information

Molecular Formula
C19H22N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](NC(=O)N2)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C19H22N2O3/c22-17-15(11-13-7-3-1-4-8-13)20-19(24)21-16(18(17)23)12-14-9-5-2-6-10-14/h1-10,15-18,22-23H,11-12H2,(H2,20,21,24)/t15-,16-,17+,18+/m1/s1
InChIKey
HMELFROOXUXFER-BDXSIMOUSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

326.16306 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 179.7
[M+Na]+ 349.15228 183.0
[M-H]- 325.15578 182.2
[M+NH4]+ 344.19688 187.3
[M+K]+ 365.12622 181.3
[M+H-H2O]+ 309.16032 170.5
[M+HCOO]- 371.16126 191.2
[M+CH3COO]- 385.17691 186.5
[M+Na-2H]- 347.13773 179.6
[M]+ 326.16251 169.8
[M]- 326.16361 169.8
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.