CID 44423939

Chembl226198

Structural Information

Molecular Formula
C15H19BrN4O3
SMILES
C1=CC(=CC=C1C2=C(N=C(N=C2N)N)CC[C@H]([C@H](CO)O)O)Br
InChI
InChI=1S/C15H19BrN4O3/c16-9-3-1-8(2-4-9)13-10(19-15(18)20-14(13)17)5-6-11(22)12(23)7-21/h1-4,11-12,21-23H,5-7H2,(H4,17,18,19,20)/t11-,12+/m1/s1
InChIKey
IUAGAKHMGONNCS-NEPJUHHUSA-N
Compound name
(2S,3R)-5-[2,6-diamino-5-(4-bromophenyl)pyrimidin-4-yl]pentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.06406 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07134 179.1
[M+Na]+ 405.05328 186.8
[M-H]- 381.05678 181.1
[M+NH4]+ 400.09788 188.9
[M+K]+ 421.02722 173.4
[M+H-H2O]+ 365.06132 175.4
[M+HCOO]- 427.06226 192.8
[M+CH3COO]- 441.07791 213.9
[M+Na-2H]- 403.03873 180.0
[M]+ 382.06351 193.6
[M]- 382.06461 193.6
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.