CID 473095

Bdbm7090

Structural Information

Molecular Formula
C46H46N8O5
SMILES
CC(C)C[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CC(=CC=C2)C(=O)NC3=NC4=CC=CC=C4N3)CC5=CC(=CC=C5)C(=O)NC6=NC7=CC=CC=C7N6)CC8=CC=CC=C8)O)O
InChI
InChI=1S/C46H46N8O5/c1-28(2)22-38-40(55)41(56)39(25-29-12-4-3-5-13-29)54(27-31-15-11-17-33(24-31)43(58)52-45-49-36-20-8-9-21-37(36)50-45)46(59)53(38)26-30-14-10-16-32(23-30)42(57)51-44-47-34-18-6-7-19-35(34)48-44/h3-21,23-24,28,38-41,55-56H,22,25-27H2,1-2H3,(H2,47,48,51,57)(H2,49,50,52,58)/t38-,39-,40+,41+/m1/s1
InChIKey
QCBGCIMPJCAVDQ-BHTPUMDESA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-7-benzyl-5,6-dihydroxy-4-(2-methylpropyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.35913 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.36641 276.4
[M+Na]+ 813.34835 244.8
[M-H]- 789.35185 287.4
[M+NH4]+ 808.39295 265.7
[M+K]+ 829.32229 274.7
[M+H-H2O]+ 773.35639 262.1
[M+HCOO]- 835.35733 241.5
[M+CH3COO]- 849.37298 244.9
[M+Na-2H]- 811.33380 242.7
[M]+ 790.35858 268.6
[M]- 790.35968 268.6
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.