CID 462352

Substituted cyclic urea 64

Structural Information

Molecular Formula
C35H36F2N2O5
SMILES
C1=CC(=CC=C1C[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)F)O)O)F
InChI
InChI=1S/C35H36F2N2O5/c36-29-13-9-23(10-14-29)17-31-33(42)34(43)32(18-24-11-15-30(37)16-12-24)39(20-26-3-7-28(22-41)8-4-26)35(44)38(31)19-25-1-5-27(21-40)6-2-25/h1-16,31-34,40-43H,17-22H2/t31-,32-,33+,34+/m1/s1
InChIKey
PSHUCZKRZJVSPI-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis[(4-fluorophenyl)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

602.2592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.26648 252.2
[M+Na]+ 625.24842 255.4
[M-H]- 601.25192 258.1
[M+NH4]+ 620.29302 248.9
[M+K]+ 641.22236 253.0
[M+H-H2O]+ 585.25646 237.6
[M+HCOO]- 647.25740 258.4
[M+CH3COO]- 661.27305 254.0
[M+Na-2H]- 623.23387 243.5
[M]+ 602.25865 245.4
[M]- 602.25975 245.4
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.