CID 16730012

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

Structural Information

Molecular Formula
C36H37N6O7P
SMILES
C1=CC=C(C=C1)C[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
InChI
InChI=1S/C36H37N6O7P/c43-34-32(16-23-4-2-1-3-5-23)41(20-25-8-12-30-27(14-25)18-37-39-30)36(45)42(21-26-9-13-31-28(15-26)19-38-40-31)33(35(34)44)17-24-6-10-29(11-7-24)49-22-50(46,47)48/h1-15,18-19,32-35,43-44H,16-17,20-22H2,(H,37,39)(H,38,40)(H2,46,47,48)/t32-,33-,34+,35+/m1/s1
InChIKey
JPKNEPVZFNQFKA-WDKGQIBQSA-N
Compound name
[4-[[(4R,5S,6S,7R)-7-benzyl-5,6-dihydroxy-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

696.24615 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.25343 262.3
[M+Na]+ 719.23537 264.2
[M-H]- 695.23887 267.6
[M+NH4]+ 714.27997 254.5
[M+K]+ 735.20931 262.8
[M+H-H2O]+ 679.24341 246.8
[M+HCOO]- 741.24435 268.6
[M+CH3COO]- 755.26000 262.1
[M+Na-2H]- 717.22082 254.7
[M]+ 696.24560 258.2
[M]- 696.24670 258.2
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.