CID 3055695

Brn 5681427

Structural Information

Molecular Formula
C21H25N7O5
SMILES
COC1=CC=CC=C1N2CCN(CC2)C(=O)[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C21H25N7O5/c1-32-13-5-3-2-4-12(13)26-6-8-27(9-7-26)20(31)17-15(29)16(30)21(33-17)28-11-25-14-18(22)23-10-24-19(14)28/h2-5,10-11,15-17,21,29-30H,6-9H2,1H3,(H2,22,23,24)/t15-,16+,17-,21+/m0/s1
InChIKey
RRGYWQCUEUCBFV-GRXQJBFDSA-N
Compound name
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.1917 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.19898 205.8
[M+Na]+ 478.18092 212.1
[M-H]- 454.18442 211.1
[M+NH4]+ 473.22552 207.2
[M+K]+ 494.15486 207.5
[M+H-H2O]+ 438.18896 194.5
[M+HCOO]- 500.18990 214.3
[M+CH3COO]- 514.20555 211.6
[M+Na-2H]- 476.16637 201.1
[M]+ 455.19115 204.0
[M]- 455.19225 204.0
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.