CID 469234

Chembl291814

Structural Information

Molecular Formula
C39H42N2O5
SMILES
CCC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)CC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C39H42N2O5/c1-3-35(42)31-19-11-17-29(21-31)25-40-33(23-27-13-7-5-8-14-27)37(44)38(45)34(24-28-15-9-6-10-16-28)41(39(40)46)26-30-18-12-20-32(22-30)36(43)4-2/h5-22,33-34,37-38,44-45H,3-4,23-26H2,1-2H3/t33-,34-,37+,38+/m1/s1
InChIKey
QHMOOLGACYFYIQ-HVYOWVPISA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-propanoylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

618.3094 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31668 258.0
[M+Na]+ 641.29862 258.4
[M-H]- 617.30212 267.4
[M+NH4]+ 636.34322 254.4
[M+K]+ 657.27256 257.3
[M+H-H2O]+ 601.30666 244.3
[M+HCOO]- 663.30760 266.1
[M+CH3COO]- 677.32325 261.7
[M+Na-2H]- 639.28407 248.8
[M]+ 618.30885 253.9
[M]- 618.30995 253.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.