CID 3035850

2-cl-ib-meca

Structural Information

Molecular Formula
C18H18ClIN6O4
SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O
InChI
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChIKey
IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Compound name
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

173
References

1624
Patents

544.01227 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.01955 216.0
[M+Na]+ 567.00149 219.8
[M+NH4]+ 562.04609 215.7
[M+K]+ 582.97543 221.8
[M-H]- 543.00499 213.3
[M+Na-2H]- 564.98694 206.3
[M]+ 544.01172 214.6
[M]- 544.01282 214.6
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

patents stripe