CID 16730020

(4r,5s,6s,7r)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-1,3-bis(3-pyridylmethyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H45N4O8P
SMILES
CCOP(=O)(COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CN=CC=C3)CC4=CN=CC=C4)CC5=CC=C(C=C5)OC)O)O)OCC
InChI
InChI=1S/C37H45N4O8P/c1-4-48-50(45,49-5-2)26-47-32-16-12-28(13-17-32)21-34-36(43)35(42)33(20-27-10-14-31(46-3)15-11-27)40(24-29-8-6-18-38-22-29)37(44)41(34)25-30-9-7-19-39-23-30/h6-19,22-23,33-36,42-43H,4-5,20-21,24-26H2,1-3H3/t33-,34-,35+,36+/m1/s1
InChIKey
XFDWNIJKWBLROO-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-1,3-bis(pyridin-3-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2975 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.30478 272.5
[M+Na]+ 727.28672 271.4
[M-H]- 703.29022 278.6
[M+NH4]+ 722.33132 263.1
[M+K]+ 743.26066 273.8
[M+H-H2O]+ 687.29476 253.2
[M+HCOO]- 749.29570 283.0
[M+CH3COO]- 763.31135 272.6
[M+Na-2H]- 725.27217 264.9
[M]+ 704.29695 272.8
[M]- 704.29805 272.8
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.