CID 473091

Bdbm7085

Structural Information

Molecular Formula
C53H54N10O5
SMILES
CN(C)C1=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)N(C)C)O)O
InChI
InChI=1S/C53H54N10O5/c1-60(2)39-23-19-33(20-24-39)29-45-47(64)48(65)46(30-34-21-25-40(26-22-34)61(3)4)63(32-36-12-10-14-38(28-36)50(67)59-52-56-43-17-7-8-18-44(43)57-52)53(68)62(45)31-35-11-9-13-37(27-35)49(66)58-51-54-41-15-5-6-16-42(41)55-51/h5-28,45-48,64-65H,29-32H2,1-4H3,(H2,54,55,58,66)(H2,56,57,59,67)/t45-,46-,47+,48+/m1/s1
InChIKey
CHFOCPOKDFCCOD-UYVQAEDUSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-bis[[4-(dimethylamino)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

910.42786 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.43514 256.9
[M+Na]+ 933.41708 262.8
[M-H]- 909.42058 252.5
[M+NH4]+ 928.46168 258.2
[M+K]+ 949.39102 244.3
[M+H-H2O]+ 893.42512 231.6
[M+HCOO]- 955.42606 259.1
[M+CH3COO]- 969.44171 262.0
[M+Na-2H]- 931.40253 265.8
[M]+ 910.42731 294.2
[M]- 910.42841 294.2
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.