CID 467738

Chembl336730

Structural Information

Molecular Formula
C41H40N6O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC5=CC=CC=C5N4)CC6=CC(=CC=C6)N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H40N6O4/c42-32-18-10-16-30(22-32)26-47-36(24-28-13-5-2-6-14-28)38(49)37(48)35(23-27-11-3-1-4-12-27)46(41(47)51)25-29-15-9-17-31(21-29)39(50)45-40-43-33-19-7-8-20-34(33)44-40/h1-22,35-38,48-49H,23-26,42H2,(H2,43,44,45,50)/t35-,36-,37+,38+/m1/s1
InChIKey
DTARGNCRAXTWIW-RNATXAOGSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(1H-benzimidazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3111 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.31838 268.1
[M+Na]+ 703.30032 270.1
[M-H]- 679.30382 279.2
[M+NH4]+ 698.34492 261.2
[M+K]+ 719.27426 266.5
[M+H-H2O]+ 663.30836 252.9
[M+HCOO]- 725.30930 276.4
[M+CH3COO]- 739.32495 268.6
[M+Na-2H]- 701.28577 262.6
[M]+ 680.31055 261.3
[M]- 680.31165 261.3
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.