CID 6480510

C-c^7ado

Structural Information

Molecular Formula
C12H16N4O3
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=CC3=C(N=CN=C32)N)O)O)CO
InChI
InChI=1S/C12H16N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-2,5-6,8-10,17-19H,3-4H2,(H2,13,14,15)/t6-,8-,9-,10+/m1/s1
InChIKey
NWEFPWLRKOSAMD-QQRDMOCMSA-N
Compound name
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

264.12225 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12953 157.8
[M+Na]+ 287.11147 167.3
[M-H]- 263.11497 158.9
[M+NH4]+ 282.15607 173.1
[M+K]+ 303.08541 162.6
[M+H-H2O]+ 247.11951 150.7
[M+HCOO]- 309.12045 175.4
[M+CH3COO]- 323.13610 168.7
[M+Na-2H]- 285.09692 158.5
[M]+ 264.12170 156.1
[M]- 264.12280 156.1
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

No patent data available for this compound.