CID 16729998

3-[[(4r,5s,6s,7r)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-n-(3-diethoxyphosphorylpropyl)benzamide

Structural Information

Molecular Formula
C41H51N4O7P
SMILES
CCOP(=O)(CCCNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)OCC
InChI
InChI=1S/C41H51N4O7P/c1-3-51-53(50,52-4-2)23-13-22-43-40(48)34-20-11-18-32(24-34)28-44-36(26-30-14-7-5-8-15-30)38(46)39(47)37(27-31-16-9-6-10-17-31)45(41(44)49)29-33-19-12-21-35(42)25-33/h5-12,14-21,24-25,36-39,46-47H,3-4,13,22-23,26-29,42H2,1-2H3,(H,43,48)/t36-,37-,38+,39+/m1/s1
InChIKey
ZWDKBDYONCRYIV-AJWAGCPHSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(3-diethoxyphosphorylpropyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.34955 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.35683 283.0
[M+Na]+ 765.33877 279.0
[M-H]- 741.34227 290.4
[M+NH4]+ 760.38337 274.0
[M+K]+ 781.31271 282.0
[M+H-H2O]+ 725.34681 265.6
[M+HCOO]- 787.34775 295.6
[M+CH3COO]- 801.36340 286.1
[M+Na-2H]- 763.32422 273.5
[M]+ 742.34900 279.7
[M]- 742.35010 279.7
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.