CID 444672

Sd146

Structural Information

Molecular Formula
C49H44N8O5
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)C(=O)NC7=NC8=CC=CC=C8N7)CC9=CC=CC=C9)O)O
InChI
InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
InChIKey
UWSVAGUSMAEUKO-QHQGJXSCSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

824.34344 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.35072 274.9
[M+Na]+ 847.33266 242.6
[M-H]- 823.33616 287.8
[M+NH4]+ 842.37726 262.6
[M+K]+ 863.30660 272.3
[M+H-H2O]+ 807.34070 259.7
[M+HCOO]- 869.34164 238.7
[M+CH3COO]- 883.35729 242.0
[M+Na-2H]- 845.31811 239.7
[M]+ 824.34289 266.7
[M]- 824.34399 266.7
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

patents stripe