CID 135459780

Neplanocin d

Structural Information

Molecular Formula
C11H12N4O4
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=O)O)O)CO
InChI
InChI=1S/C11H12N4O4/c16-2-5-1-6(9(18)8(5)17)15-4-14-7-10(15)12-3-13-11(7)19/h1,3-4,6,8-9,16-18H,2H2,(H,12,13,19)/t6-,8-,9+/m1/s1
InChIKey
ZOGIBYIZRGKFQR-VDAHYXPESA-N
Compound name
9-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

24
Patents

264.08585 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09313 156.6
[M+Na]+ 287.07507 167.9
[M-H]- 263.07857 156.1
[M+NH4]+ 282.11967 170.2
[M+K]+ 303.04901 162.6
[M+H-H2O]+ 247.08311 149.3
[M+HCOO]- 309.08405 172.9
[M+CH3COO]- 323.09970 167.6
[M+Na-2H]- 285.06052 158.2
[M]+ 264.08530 156.9
[M]- 264.08640 156.9
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