CID 16730011

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

Structural Information

Molecular Formula
C36H37N6O8P
SMILES
C1=CC(=CC=C1C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=C(C=C7)OCP(=O)(O)O)O)O)O
InChI
InChI=1S/C36H37N6O8P/c43-28-7-1-22(2-8-28)15-32-34(44)35(45)33(16-23-3-9-29(10-4-23)50-21-51(47,48)49)42(20-25-6-12-31-27(14-25)18-38-40-31)36(46)41(32)19-24-5-11-30-26(13-24)17-37-39-30/h1-14,17-18,32-35,43-45H,15-16,19-21H2,(H,37,39)(H,38,40)(H2,47,48,49)/t32-,33-,34+,35+/m1/s1
InChIKey
VKQOYMAPCPBHOJ-WDKGQIBQSA-N
Compound name
[4-[[(4R,5S,6S,7R)-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-bis(1H-indazol-5-ylmethyl)-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

712.241 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.24828 231.3
[M+Na]+ 735.23022 235.6
[M-H]- 711.23372 221.9
[M+NH4]+ 730.27482 229.5
[M+K]+ 751.20416 216.9
[M+H-H2O]+ 695.23826 250.0
[M+HCOO]- 757.23920 231.3
[M+CH3COO]- 771.25485 235.1
[M+Na-2H]- 733.21567 223.0
[M]+ 712.24045 241.9
[M]- 712.24155 241.9
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.