CID 29969962

384329-76-4

Structural Information

Molecular Formula
C20H26N6O7
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1
InChIKey
WGTDUQBKKUUVMK-OLMRCODSSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

462.1863 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19358 201.0
[M+Na]+ 485.17552 207.9
[M-H]- 461.17902 206.7
[M+NH4]+ 480.22012 199.7
[M+K]+ 501.14946 201.8
[M+H-H2O]+ 445.18356 194.2
[M+HCOO]- 507.18450 211.5
[M+CH3COO]- 521.20015 206.9
[M+Na-2H]- 483.16097 197.3
[M]+ 462.18575 202.9
[M]- 462.18685 202.9
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.