CID 463320

153181-38-5

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C21H26N2O3/c1-22-17(13-15-9-5-3-6-10-15)19(24)20(25)18(23(2)21(22)26)14-16-11-7-4-8-12-16/h3-12,17-20,24-25H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKey
AJVZFVAMCBQKPD-ZRNYENFQSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dimethyl-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

354.19434 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 187.2
[M+Na]+ 377.18356 192.2
[M-H]- 353.18706 192.6
[M+NH4]+ 372.22816 195.6
[M+K]+ 393.15750 191.7
[M+H-H2O]+ 337.19160 177.5
[M+HCOO]- 399.19254 200.8
[M+CH3COO]- 413.20819 212.9
[M+Na-2H]- 375.16901 185.5
[M]+ 354.19379 182.1
[M]- 354.19489 182.1
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