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

literature stripe

Patent stripe

patents stripe