CID 473092

Bdbm7086

Structural Information

Molecular Formula
C49H44N8O7
SMILES
C1=CC=C2C(=C1)NC(=N2)NC(=O)C3=CC=CC(=C3)CN4[C@@H]([C@@H]([C@H]([C@H](N(C4=O)CC5=CC(=CC=C5)C(=O)NC6=NC7=CC=CC=C7N6)CC8=CC=C(C=C8)O)O)O)CC9=CC=C(C=C9)O
InChI
InChI=1S/C49H44N8O7/c58-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(59)22-18-30)57(28-32-8-6-10-34(24-32)46(63)55-48-52-39-13-3-4-14-40(39)53-48)49(64)56(41)27-31-7-5-9-33(23-31)45(62)54-47-50-37-11-1-2-12-38(37)51-47/h1-24,41-44,58-61H,25-28H2,(H2,50,51,54,62)(H2,52,53,55,63)/t41-,42-,43+,44+/m1/s1
InChIKey
HRYSVKPTFVWINZ-QHQGJXSCSA-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-hydroxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.3333 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.34058 241.9
[M+Na]+ 879.32252 247.7
[M-H]- 855.32602 235.6
[M+NH4]+ 874.36712 242.3
[M+K]+ 895.29646 229.7
[M+H-H2O]+ 839.33056 217.2
[M+HCOO]- 901.33150 243.7
[M+CH3COO]- 915.34715 247.0
[M+Na-2H]- 877.30797 245.2
[M]+ 856.33275 271.1
[M]- 856.33385 271.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.