CID 463371

Chembl315306

Structural Information

Molecular Formula
C37H35FN2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)F)CC4=CC5=CC=CC=C5C=C4)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H35FN2O3/c38-32-19-16-28(17-20-32)24-39-33(22-26-9-3-1-4-10-26)35(41)36(42)34(23-27-11-5-2-6-12-27)40(37(39)43)25-29-15-18-30-13-7-8-14-31(30)21-29/h1-21,33-36,41-42H,22-25H2/t33-,34-,35+,36+/m1/s1
InChIKey
BPRDTHVBAHPJNR-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1-[(4-fluorophenyl)methyl]-5,6-dihydroxy-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.2632 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.27048 251.0
[M+Na]+ 597.25242 254.6
[M-H]- 573.25592 260.3
[M+NH4]+ 592.29702 250.3
[M+K]+ 613.22636 250.1
[M+H-H2O]+ 557.26046 236.6
[M+HCOO]- 619.26140 259.5
[M+CH3COO]- 633.27705 253.7
[M+Na-2H]- 595.23787 245.9
[M]+ 574.26265 243.9
[M]- 574.26375 243.9
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.