CID 16730023

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

Structural Information

Molecular Formula
C41H50N3O11P
SMILES
CCOP(=O)(CCNC(=O)OC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)OC)O)O)OCC
InChI
InChI=1S/C41H50N3O11P/c1-4-53-56(51,54-5-2)23-22-42-40(49)55-35-20-12-29(13-21-35)25-37-39(48)38(47)36(24-28-10-18-34(52-3)19-11-28)43(26-30-6-14-32(45)15-7-30)41(50)44(37)27-31-8-16-33(46)17-9-31/h6-21,36-39,45-48H,4-5,22-27H2,1-3H3,(H,42,49)/t36-,37-,38+,39+/m1/s1
InChIKey
HVIVBGULIIHQDV-AJWAGCPHSA-N
Compound name
[4-[[(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(2-diethoxyphosphorylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.3183 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.32558 286.8
[M+Na]+ 814.30752 282.3
[M-H]- 790.31102 293.0
[M+NH4]+ 809.35212 275.2
[M+K]+ 830.28146 289.6
[M+H-H2O]+ 774.31556 269.7
[M+HCOO]- 836.31650 296.5
[M+CH3COO]- 850.33215 288.6
[M+Na-2H]- 812.29297 271.8
[M]+ 791.31775 271.7
[M]- 791.31885 271.7
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.