CID 462354

Substituted cyclic urea 66

Structural Information

Molecular Formula
C35H34F4N2O5
SMILES
C1=CC(=CC=C1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)CO)CC4=CC(=C(C=C4)F)F)O)O)CC5=CC(=C(C=C5)F)F)CO
InChI
InChI=1S/C35H34F4N2O5/c36-27-11-9-25(13-29(27)38)15-31-33(44)34(45)32(16-26-10-12-28(37)30(39)14-26)41(18-22-3-7-24(20-43)8-4-22)35(46)40(31)17-21-1-5-23(19-42)6-2-21/h1-14,31-34,42-45H,15-20H2/t31-,32-,33+,34+/m1/s1
InChIKey
OBRPRLIEMNDOGJ-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

638.24036 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.24764 257.4
[M+Na]+ 661.22958 262.3
[M-H]- 637.23308 261.5
[M+NH4]+ 656.27418 253.2
[M+K]+ 677.20352 259.6
[M+H-H2O]+ 621.23762 241.3
[M+HCOO]- 683.23856 261.6
[M+CH3COO]- 697.25421 261.5
[M+Na-2H]- 659.21503 246.4
[M]+ 638.23981 249.7
[M]- 638.24091 249.7
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.