CID 6475236

78000-56-3

Structural Information

Molecular Formula
C11H13BrN4O4
SMILES
C1=C(N(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI
InChI=1S/C11H13BrN4O4/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey
KKSZEMHICOMLHV-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-6-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.01202 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.01930 168.0
[M+Na]+ 367.00124 180.7
[M-H]- 343.00474 172.5
[M+NH4]+ 362.04584 182.6
[M+K]+ 382.97518 169.6
[M+H-H2O]+ 327.00928 166.9
[M+HCOO]- 389.01022 182.8
[M+CH3COO]- 403.02587 180.3
[M+Na-2H]- 364.98669 169.8
[M]+ 344.01147 186.5
[M]- 344.01257 186.5
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.