CID 118753067

Chembl3526548

Structural Information

Molecular Formula
C28H29Cl2N7O5
SMILES
C1CN(CCC1(C(=O)N)NC2[C@@H]([C@@H]([C@H](O2)CO)O)O)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl
InChI
InChI=1S/C28H29Cl2N7O5/c29-15-5-7-16(8-6-15)37-23(17-3-1-2-4-18(17)30)34-20-24(32-14-33-25(20)37)36-11-9-28(10-12-36,27(31)41)35-26-22(40)21(39)19(13-38)42-26/h1-8,14,19,21-22,26,35,38-40H,9-13H2,(H2,31,41)/t19-,21-,22-,26?/m1/s1
InChIKey
WSMPIMHVJVXWPW-QQVVVCQFSA-N
Compound name
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.1607 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.16798 232.2
[M+Na]+ 636.14992 238.3
[M-H]- 612.15342 239.8
[M+NH4]+ 631.19452 231.1
[M+K]+ 652.12386 232.5
[M+H-H2O]+ 596.15796 220.5
[M+HCOO]- 658.15890 231.2
[M+CH3COO]- 672.17455 235.8
[M+Na-2H]- 634.13537 227.0
[M]+ 613.16015 233.0
[M]- 613.16125 233.0
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.