CID 16730030

(4r,5s,6s,7r)-1,4,7-tribenzyl-3-[[1-(2-diethoxyphosphorylethyl)-3-hydroxy-indazol-5-yl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C40H47N4O7P
SMILES
CCOP(=O)(CCN1C2=C(C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)C(=O)N1)OCC
InChI
InChI=1S/C40H47N4O7P/c1-3-50-52(49,51-4-2)23-22-44-34-21-20-32(24-33(34)39(47)41-44)28-43-36(26-30-16-10-6-11-17-30)38(46)37(45)35(25-29-14-8-5-9-15-29)42(40(43)48)27-31-18-12-7-13-19-31/h5-21,24,35-38,45-46H,3-4,22-23,25-28H2,1-2H3,(H,41,47)/t35-,36-,37+,38+/m1/s1
InChIKey
IMAHHNADWQTOCO-RNATXAOGSA-N
Compound name
1-(2-diethoxyphosphorylethyl)-5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-2H-indazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.31824 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.32552 279.9
[M+Na]+ 749.30746 280.1
[M-H]- 725.31096 286.9
[M+NH4]+ 744.35206 272.0
[M+K]+ 765.28140 279.6
[M+H-H2O]+ 709.31550 262.5
[M+HCOO]- 771.31644 289.6
[M+CH3COO]- 785.33209 274.8
[M+Na-2H]- 747.29291 270.2
[M]+ 726.31769 278.7
[M]- 726.31879 278.7
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.