CID 3007224

127880-94-8

Structural Information

Molecular Formula
C12H14BrN5O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)Br)N)C(=O)N
InChI
InChI=1S/C12H14BrN5O4/c13-7-8(20)5(2-19)22-12(7)18-1-4(10(15)21)6-9(14)16-3-17-11(6)18/h1,3,5,7-8,12,19-20H,2H2,(H2,15,21)(H2,14,16,17)/t5-,7+,8-,12-/m1/s1
InChIKey
DLDRIIBTRIGXDM-ADVRJHOBSA-N
Compound name
4-amino-7-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

371.02292 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03020 174.3
[M+Na]+ 394.01214 185.9
[M-H]- 370.01564 179.6
[M+NH4]+ 389.05674 187.6
[M+K]+ 409.98608 174.9
[M+H-H2O]+ 354.02018 172.2
[M+HCOO]- 416.02112 189.7
[M+CH3COO]- 430.03677 211.8
[M+Na-2H]- 391.99759 174.7
[M]+ 371.02237 191.9
[M]- 371.02347 191.9
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.