CID 3009937

9h-purin-6-amine, 9-(6-bromo-5,6-dideoxy-b-d-ribo-hex-5-ynofuranosyl)-

Structural Information

Molecular Formula
C11H10BrN5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C#CBr)O)O)N
InChI
InChI=1S/C11H10BrN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey
VVLGLSZQEHAISI-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-bromoethynyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.9967 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00398 160.7
[M+Na]+ 361.98592 174.9
[M-H]- 337.98942 160.5
[M+NH4]+ 357.03052 172.3
[M+K]+ 377.95986 162.5
[M+H-H2O]+ 321.99396 151.7
[M+HCOO]- 383.99490 172.3
[M+CH3COO]- 398.01055 170.8
[M+Na-2H]- 359.97137 162.1
[M]+ 338.99615 171.3
[M]- 338.99725 171.3
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

No patent data available for this compound.