CID 3010411

8-p-bromophenylthio-camp

Structural Information

Molecular Formula
C16H15BrN5O6PS
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Br)N)O)OP(=O)(O1)O
InChI
InChI=1S/C16H15BrN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1
InChIKey
CVTVCFNZSLYAGI-SDBHATRESA-N
Compound name
(4aR,6R,7R,7aS)-6-[6-amino-8-(4-bromophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

514.9664 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.97368 198.3
[M+Na]+ 537.95562 210.3
[M-H]- 513.95912 206.6
[M+NH4]+ 533.00022 206.4
[M+K]+ 553.92956 203.2
[M+H-H2O]+ 497.96366 196.4
[M+HCOO]- 559.96460 209.5
[M+CH3COO]- 573.98025 208.4
[M+Na-2H]- 535.94107 197.0
[M]+ 514.96585 220.4
[M]- 514.96695 220.4
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.