CID 473090

Bdbm7084

Structural Information

Molecular Formula
C49H46N10O5
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)N)O)O)CC9=CC=C(C=C9)N
InChI
InChI=1S/C49H46N10O5/c50-35-19-15-29(16-20-35)25-41-43(60)44(61)42(26-30-17-21-36(51)22-18-30)59(28-32-8-6-10-34(24-32)46(63)57-48-54-39-13-3-4-14-40(39)55-48)49(64)58(41)27-31-7-5-9-33(23-31)45(62)56-47-52-37-11-1-2-12-38(37)53-47/h1-24,41-44,60-61H,25-28,50-51H2,(H2,52,53,56,62)(H2,54,55,57,63)/t41-,42-,43+,44+/m1/s1
InChIKey
HGYTWPINTWNYHN-QHQGJXSCSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-4,7-bis[(4-aminophenyl)methyl]-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.36523 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.37251 245.4
[M+Na]+ 877.35445 251.1
[M-H]- 853.35795 239.0
[M+NH4]+ 872.39905 246.2
[M+K]+ 893.32839 235.3
[M+H-H2O]+ 837.36249 220.5
[M+HCOO]- 899.36343 247.3
[M+CH3COO]- 913.37908 250.4
[M+Na-2H]- 875.33990 252.6
[M]+ 854.36468 278.5
[M]- 854.36578 278.5
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.