CID 3045030

Brn 0594267

Structural Information

Molecular Formula
C17H20N6O6
SMILES
CC(=O)O[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)NC2CC2)N3C=NC4=C(N=CN=C43)N)OC(=O)C
InChI
InChI=1S/C17H20N6O6/c1-7(24)27-11-12(16(26)22-9-3-4-9)29-17(13(11)28-8(2)25)23-6-21-10-14(18)19-5-20-15(10)23/h5-6,9,11-13,17H,3-4H2,1-2H3,(H,22,26)(H2,18,19,20)/t11-,12+,13-,17-/m1/s1
InChIKey
LMYUSWXPSNCBOL-IPJQOSJUSA-N
Compound name
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(cyclopropylcarbamoyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.14444 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15172 196.4
[M+Na]+ 427.13366 205.1
[M-H]- 403.13716 203.9
[M+NH4]+ 422.17826 199.7
[M+K]+ 443.10760 201.0
[M+H-H2O]+ 387.14170 188.5
[M+HCOO]- 449.14264 213.3
[M+CH3COO]- 463.15829 227.5
[M+Na-2H]- 425.11911 193.9
[M]+ 404.14389 203.1
[M]- 404.14499 203.1
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.