CID 16729978

Schembl13538446

Structural Information

Molecular Formula
C39H46N5O7P
SMILES
CCOP(=O)(COC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)OCC
InChI
InChI=1S/C39H46N5O7P/c1-3-50-52(48,51-4-2)26-49-31-17-11-16-29(20-31)24-43-34(22-27-12-7-5-8-13-27)36(45)37(46)35(23-28-14-9-6-10-15-28)44(39(43)47)25-30-18-19-33-32(21-30)38(40)42-41-33/h5-21,34-37,45-46H,3-4,22-26H2,1-2H3,(H3,40,41,42)/t34-,35-,36+,37+/m1/s1
InChIKey
IRLZLNMMHOQTKV-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

727.3135 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.32078 277.6
[M+Na]+ 750.30272 277.1
[M-H]- 726.30622 284.6
[M+NH4]+ 745.34732 269.3
[M+K]+ 766.27666 277.9
[M+H-H2O]+ 710.31076 260.3
[M+HCOO]- 772.31170 288.1
[M+CH3COO]- 786.32735 277.5
[M+Na-2H]- 748.28817 269.1
[M]+ 727.31295 275.6
[M]- 727.31405 275.6
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

patents stripe