CID 16729989

Schembl13538481

Structural Information

Molecular Formula
C41H49N6O7P
SMILES
CCOP(=O)(CCNC(=O)C1=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/C41H49N6O7P/c1-3-53-55(52,54-4-2)21-20-43-40(50)32-17-11-16-30(22-32)26-46-35(24-28-12-7-5-8-13-28)37(48)38(49)36(25-29-14-9-6-10-15-29)47(41(46)51)27-31-18-19-34-33(23-31)39(42)45-44-34/h5-19,22-23,35-38,48-49H,3-4,20-21,24-27H2,1-2H3,(H,43,50)(H3,42,44,45)/t35-,36-,37+,38+/m1/s1
InChIKey
JCPQUJCYTKXCEJ-RNATXAOGSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

768.34 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.34728 284.0
[M+Na]+ 791.32922 281.7
[M-H]- 767.33272 290.9
[M+NH4]+ 786.37382 273.9
[M+K]+ 807.30316 283.4
[M+H-H2O]+ 751.33726 266.7
[M+HCOO]- 813.33820 294.2
[M+CH3COO]- 827.35385 287.4
[M+Na-2H]- 789.31467 257.5
[M]+ 768.33945 281.0
[M]- 768.34055 281.0
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