CID 473093

Bdbm7088

Structural Information

Molecular Formula
C51H48N8O7
SMILES
COC1=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=C(C=C9)OC)O)O
InChI
InChI=1S/C51H48N8O7/c1-65-37-21-17-31(18-22-37)27-43-45(60)46(61)44(28-32-19-23-38(66-2)24-20-32)59(30-34-10-8-12-36(26-34)48(63)57-50-54-41-15-5-6-16-42(41)55-50)51(64)58(43)29-33-9-7-11-35(25-33)47(62)56-49-52-39-13-3-4-14-40(39)53-49/h3-26,43-46,60-61H,27-30H2,1-2H3,(H2,52,53,56,62)(H2,54,55,57,63)/t43-,44-,45+,46+/m1/s1
InChIKey
ZGWLZLXBDWVOBP-NLBJKKAISA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.3646 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.37188 247.9
[M+Na]+ 907.35382 254.0
[M-H]- 883.35732 242.0
[M+NH4]+ 902.39842 248.4
[M+K]+ 923.32776 234.7
[M+H-H2O]+ 867.36186 223.2
[M+HCOO]- 929.36280 249.7
[M+CH3COO]- 943.37845 252.8
[M+Na-2H]- 905.33927 251.3
[M]+ 884.36405 277.5
[M]- 884.36515 277.5
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.