CID 53481394

(2r,3s,4s,5r,6s)-2-ethyl-6-{6-[(3-methylbut-2-en-1-yl)amino]-9h-purin-9-yl}oxane-3,4,5-triol

Structural Information

Molecular Formula
C17H25N5O4
SMILES
CC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)N2C=NC3=C(N=CN=C32)NCC=C(C)C)O)O)O
InChI
InChI=1S/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/t10-,12-,13+,14-,17+/m1/s1
InChIKey
MIBAUVZDWWWONW-HFVZKWEFSA-N
Compound name
(2R,3S,4S,5R,6S)-2-ethyl-6-[6-(3-methylbut-2-enylamino)purin-9-yl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.19064 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.19792 190.5
[M+Na]+ 386.17986 197.8
[M-H]- 362.18336 190.3
[M+NH4]+ 381.22446 197.3
[M+K]+ 402.15380 193.2
[M+H-H2O]+ 346.18790 181.2
[M+HCOO]- 408.18884 201.5
[M+CH3COO]- 422.20449 214.3
[M+Na-2H]- 384.16531 189.5
[M]+ 363.19009 190.6
[M]- 363.19119 190.6
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.