CID 11174185

Schembl3237281

Structural Information

Molecular Formula
C14H16N4O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C#C)CO)O)O
InChI
InChI=1S/C14H16N4O4/c1-3-7-4-18(12-9(7)11(15)16-6-17-12)13-14(2,21)10(20)8(5-19)22-13/h1,4,6,8,10,13,19-21H,5H2,2H3,(H2,15,16,17)/t8-,10-,13-,14-/m1/s1
InChIKey
JZWVATHKTRENQU-KNJXUWEQSA-N
Compound name
(2R,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

304.11716 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12444 167.0
[M+Na]+ 327.10638 179.4
[M-H]- 303.10988 166.1
[M+NH4]+ 322.15098 179.2
[M+K]+ 343.08032 173.2
[M+H-H2O]+ 287.11442 153.8
[M+HCOO]- 349.11536 177.5
[M+CH3COO]- 363.13101 175.8
[M+Na-2H]- 325.09183 166.6
[M]+ 304.11661 162.1
[M]- 304.11771 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe