CID 469637

Xk291

Structural Information

Molecular Formula
C30H30N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C30H30N2O3/c33-28-26(18-21-9-3-1-4-10-21)31-30(35)32(27(29(28)34)19-22-11-5-2-6-12-22)20-23-15-16-24-13-7-8-14-25(24)17-23/h1-17,26-29,33-34H,18-20H2,(H,31,35)/t26-,27-,28+,29+/m1/s1
InChIKey
HIQCPFWYVAIZGM-GKQHHHCTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.22565 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.23293 221.2
[M+Na]+ 489.21487 224.7
[M-H]- 465.21837 228.1
[M+NH4]+ 484.25947 224.5
[M+K]+ 505.18881 220.9
[M+H-H2O]+ 449.22291 209.9
[M+HCOO]- 511.22385 231.0
[M+CH3COO]- 525.23950 225.8
[M+Na-2H]- 487.20032 219.4
[M]+ 466.22510 213.3
[M]- 466.22620 213.3
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.