CID 462356

Substituted cyclic urea 68

Structural Information

Molecular Formula
C37H42N2O7
SMILES
COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=C(C=C5)OC)O)O
InChI
InChI=1S/C37H42N2O7/c1-45-31-15-11-25(12-16-31)19-33-35(42)36(43)34(20-26-13-17-32(46-2)18-14-26)39(22-28-5-9-30(24-41)10-6-28)37(44)38(33)21-27-3-7-29(23-40)8-4-27/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1
InChIKey
IBEFZWIXMAEVAT-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-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

626.2992 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.30648 260.4
[M+Na]+ 649.28842 261.6
[M-H]- 625.29192 268.4
[M+NH4]+ 644.33302 255.9
[M+K]+ 665.26236 262.2
[M+H-H2O]+ 609.29646 246.7
[M+HCOO]- 671.29740 268.0
[M+CH3COO]- 685.31305 259.2
[M+Na-2H]- 647.27387 252.3
[M]+ 626.29865 258.2
[M]- 626.29975 258.2
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.