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]+ 660.17348 238.7
[M+Na]+ 682.15542 243.3
[M-H]- 658.15892 244.5
[M+NH4]+ 677.20002 233.2
[M+K]+ 698.12936 239.3
[M+H-H2O]+ 642.16346 226.3
[M+HCOO]- 704.16440 234.1
[M+CH3COO]- 718.18005 240.5
[M+Na-2H]- 680.14087 214.6
[M]+ 659.16565 239.4
[M]- 659.16675 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.