CID 16730022

[4-[[(4r,5s,6s,7r)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] n-(diethoxyphosphorylmethyl)carbamate

Structural Information

Molecular Formula
C40H50N5O9P
SMILES
CCOP(=O)(CNC(=O)OC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=C(C=C5)OC)O)O)OCC
InChI
InChI=1S/C40H50N5O9P/c1-4-52-55(50,53-5-2)26-43-39(48)54-34-18-14-28(15-19-34)23-36-38(47)37(46)35(22-27-12-16-33(51-3)17-13-27)44(24-29-8-6-10-31(41)20-29)40(49)45(36)25-30-9-7-11-32(42)21-30/h6-21,35-38,46-47H,4-5,22-26,41-42H2,1-3H3,(H,43,48)/t35-,36-,37+,38+/m1/s1
InChIKey
FNNUORDCGWUOCC-RNATXAOGSA-N
Compound name
[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.3346 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.34188 261.3
[M+Na]+ 798.32382 263.5
[M-H]- 774.32732 256.0
[M+NH4]+ 793.36842 260.2
[M+K]+ 814.29776 242.1
[M+H-H2O]+ 758.33186 269.5
[M+HCOO]- 820.33280 261.5
[M+CH3COO]- 834.34845 295.0
[M+Na-2H]- 796.30927 276.7
[M]+ 775.33405 277.5
[M]- 775.33515 277.5
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.