CID 464305

183854-97-9

Structural Information

Molecular Formula
C47H46N6O5
SMILES
CC1=NC(=CC=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C(=O)NC5=CC=CC(=N5)C)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
InChIKey
KNPACJDWGFHMIF-RRHZFJGQSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[(6-methylpyridin-2-yl)carbamoyl]phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-(6-methylpyridin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

774.35297 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.36025 291.7
[M+Na]+ 797.34219 290.6
[M-H]- 773.34569 303.9
[M+NH4]+ 792.38679 278.5
[M+K]+ 813.31613 289.5
[M+H-H2O]+ 757.35023 273.1
[M+HCOO]- 819.35117 297.8
[M+CH3COO]- 833.36682 289.6
[M+Na-2H]- 795.32764 284.9
[M]+ 774.35242 285.0
[M]- 774.35352 285.0
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.