CID 16130392

Bdbm7087

Structural Information

Molecular Formula
C63H56N8O7
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC(=CC=C4)C(=O)NC5=NC6=CC=CC=C6N5)CC7=CC(=CC=C7)C(=O)NC8=NC9=CC=CC=C9N8)CC1=CC=C(C=C1)OCC1=CC=CC=C1)O)O
InChI
InChI=1S/C63H56N8O7/c72-57-55(35-41-25-29-49(30-26-41)77-39-43-13-3-1-4-14-43)70(37-45-17-11-19-47(33-45)59(74)68-61-64-51-21-7-8-22-52(51)65-61)63(76)71(56(58(57)73)36-42-27-31-50(32-28-42)78-40-44-15-5-2-6-16-44)38-46-18-12-20-48(34-46)60(75)69-62-66-53-23-9-10-24-54(53)67-62/h1-34,55-58,72-73H,35-40H2,(H2,64,65,68,74)(H2,66,67,69,75)/t55-,56-,57+,58+/m1/s1
InChIKey
JRBCRNGAKHIIBU-ZBHPTHKISA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-4,7-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1036.4272 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4345 249.7
[M+Na]+ 1059.4164 258.2
[M-H]- 1035.4199 246.6
[M+NH4]+ 1054.4610 251.9
[M+K]+ 1075.3904 238.5
[M+H-H2O]+ 1019.4245 225.1
[M+HCOO]- 1081.4254 253.1
[M+CH3COO]- 1095.4411 256.0
[M+Na-2H]- 1057.4019 256.6
[M]+ 1036.4267 285.7
[M]- 1036.4277 285.7
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

No patent data available for this compound.