CID 3045032

Brn 0632845

Structural Information

Molecular Formula
C16H20N6O6
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H20N6O6/c1-4-18-15(25)11-10(26-7(2)23)12(27-8(3)24)16(28-11)22-6-21-9-13(17)19-5-20-14(9)22/h5-6,10-12,16H,4H2,1-3H3,(H,18,25)(H2,17,19,20)/t10-,11+,12-,16-/m1/s1
InChIKey
OOWCXPUKERVNOX-AZKPJATDSA-N
Compound name
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.14444 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15172 188.5
[M+Na]+ 415.13366 195.7
[M-H]- 391.13716 193.0
[M+NH4]+ 410.17826 196.9
[M+K]+ 431.10760 195.4
[M+H-H2O]+ 375.14170 179.6
[M+HCOO]- 437.14264 205.9
[M+CH3COO]- 451.15829 224.7
[M+Na-2H]- 413.11911 186.9
[M]+ 392.14389 193.9
[M]- 392.14499 193.9
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.