CID 16730005

(4r,5s,6s,7r)-1-[(3-amino-1h-indazol-5-yl)methyl]-4,7-dibenzyl-3-[4-(diethoxyphosphorylmethoxy)butyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C36H48N5O7P
SMILES
CCOP(=O)(COCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)OCC
InChI
InChI=1S/C36H48N5O7P/c1-3-47-49(45,48-4-2)25-46-20-12-11-19-40-31(22-26-13-7-5-8-14-26)33(42)34(43)32(23-27-15-9-6-10-16-27)41(36(40)44)24-28-17-18-30-29(21-28)35(37)39-38-30/h5-10,13-18,21,31-34,42-43H,3-4,11-12,19-20,22-25H2,1-2H3,(H3,37,38,39)/t31-,32-,33+,34+/m1/s1
InChIKey
AWGIYICYXRYEGC-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[4-(diethoxyphosphorylmethoxy)butyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.32916 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.33644 270.8
[M+Na]+ 716.31838 270.0
[M-H]- 692.32188 274.7
[M+NH4]+ 711.36298 264.3
[M+K]+ 732.29232 270.6
[M+H-H2O]+ 676.32642 254.2
[M+HCOO]- 738.32736 281.7
[M+CH3COO]- 752.34301 272.1
[M+Na-2H]- 714.30383 262.4
[M]+ 693.32861 270.5
[M]- 693.32971 270.5
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.