CID 16730008

[4-[[(4r,5s,6s,7r)-1,3-dibenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methylphosphonic acid

Structural Information

Molecular Formula
C34H37N2O8P
SMILES
C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCP(=O)(O)O)O)O)CC5=CC=C(C=C5)O
InChI
InChI=1S/C34H37N2O8P/c37-28-15-11-24(12-16-28)19-30-32(38)33(39)31(20-25-13-17-29(18-14-25)44-23-45(41,42)43)36(22-27-9-5-2-6-10-27)34(40)35(30)21-26-7-3-1-4-8-26/h1-18,30-33,37-39H,19-23H2,(H2,41,42,43)/t30-,31-,32+,33+/m1/s1
InChIKey
GONCRINMHOICDY-FYZVQMPESA-N
Compound name
[4-[[(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.22876 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23604 255.3
[M+Na]+ 655.21798 254.4
[M-H]- 631.22148 260.9
[M+NH4]+ 650.26258 249.5
[M+K]+ 671.19192 256.6
[M+H-H2O]+ 615.22602 240.1
[M+HCOO]- 677.22696 265.6
[M+CH3COO]- 691.24261 255.7
[M+Na-2H]- 653.20343 247.8
[M]+ 632.22821 249.8
[M]- 632.22931 249.8
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.