CID 462330

Chembl68317

Structural Information

Molecular Formula
C35H38N2O5
SMILES
COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)OC)O)O
InChI
InChI=1S/C35H38N2O5/c1-41-29-17-13-25(14-18-29)21-31-33(38)34(39)32(22-26-15-19-30(42-2)20-16-26)37(24-28-11-7-4-8-12-28)35(40)36(31)23-27-9-5-3-6-10-27/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKey
CSTCQSUDEYSHGI-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

566.2781 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.28538 247.4
[M+Na]+ 589.26732 249.7
[M-H]- 565.27082 257.4
[M+NH4]+ 584.31192 246.2
[M+K]+ 605.24126 248.6
[M+H-H2O]+ 549.27536 233.6
[M+HCOO]- 611.27630 258.2
[M+CH3COO]- 625.29195 250.7
[M+Na-2H]- 587.25277 241.5
[M]+ 566.27755 244.3
[M]- 566.27865 244.3
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.