CID 118753271

Chembl3527211

Structural Information

Molecular Formula
C29H31Cl2N7O7
SMILES
C1CN(CCC1(C(=O)N)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl
InChI
InChI=1S/C29H31Cl2N7O7/c30-15-5-7-16(8-6-15)38-24(17-3-1-2-4-18(17)31)35-20-25(33-14-34-26(20)38)37-11-9-29(10-12-37,28(32)43)36-45-27-23(42)22(41)21(40)19(13-39)44-27/h1-8,14,19,21-23,27,36,39-42H,9-13H2,(H2,32,43)/t19-,21-,22+,23-,27+/m1/s1
InChIKey
OEDQVLFKEBSKKN-PVLCVKBISA-N
Compound name
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.1662 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.173476 238.7
[M+Na]+ 682.155418 243.3
[M-H]- 658.158924 244.5
[M+NH4]+ 677.200023 233.2
[M+K]+ 698.129358 239.3
[M+H-H2O]+ 642.163460 226.3
[M+HCOO]- 704.164401 234.1
[M+CH3COO]- 718.180051 240.5
[M+Na-2H]- 680.140866 214.6
[M]+ 659.16565142 239.4
[M]- 659.16674858 239.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.