CID 463321

153181-43-2

Structural Information

Molecular Formula
C23H30N2O3
SMILES
CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C23H30N2O3/c1-3-24-19(15-17-11-7-5-8-12-17)21(26)22(27)20(25(4-2)23(24)28)16-18-13-9-6-10-14-18/h5-14,19-22,26-27H,3-4,15-16H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKey
ITHMKJIOEXGHDG-CZYKHXBRSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-diethyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

382.22565 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.23293 195.5
[M+Na]+ 405.21487 199.7
[M-H]- 381.21837 200.5
[M+NH4]+ 400.25947 202.8
[M+K]+ 421.18881 198.8
[M+H-H2O]+ 365.22291 185.5
[M+HCOO]- 427.22385 208.5
[M+CH3COO]- 441.23950 218.5
[M+Na-2H]- 403.20032 192.9
[M]+ 382.22510 191.0
[M]- 382.22620 191.0
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

No patent data available for this compound.