CID 469250

Chembl64300

Structural Information

Molecular Formula
C38H38N4O5
SMILES
COC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C4=CC=NN4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C38H38N4O5/c1-47-37(45)31-17-9-15-29(21-31)25-42-34(23-27-12-6-3-7-13-27)36(44)35(43)33(22-26-10-4-2-5-11-26)41(38(42)46)24-28-14-8-16-30(20-28)32-18-19-39-40-32/h2-21,33-36,43-44H,22-25H2,1H3,(H,39,40)/t33-,34-,35+,36+/m1/s1
InChIKey
ITOMYUFMQRFCHM-NWJWHWDBSA-N
Compound name
methyl 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.28424 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.29152 258.6
[M+Na]+ 653.27346 260.1
[M-H]- 629.27696 268.6
[M+NH4]+ 648.31806 252.9
[M+K]+ 669.24740 257.0
[M+H-H2O]+ 613.28150 243.2
[M+HCOO]- 675.28244 265.7
[M+CH3COO]- 689.29809 259.9
[M+Na-2H]- 651.25891 249.9
[M]+ 630.28369 252.9
[M]- 630.28479 252.9
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.