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

literature stripe

Patent stripe

patents stripe