CID 6482574

Schembl14508547

Structural Information

Molecular Formula
C24H32N10O8
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCNC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@]([C@@H]([C@H](O6)CO)O)(C)O)CO)O)O
InChI
InChI=1S/C24H32N10O8/c1-23(39)15(37)11(5-35)41-21(23)33-9-31-13-17(27-7-29-19(13)33)25-3-4-26-18-14-20(30-8-28-18)34(10-32-14)22-24(2,40)16(38)12(6-36)42-22/h7-12,15-16,21-22,35-40H,3-6H2,1-2H3,(H,25,27,29)(H,26,28,30)/t11-,12-,15-,16-,21-,22-,23-,24-/m1/s1
InChIKey
KQCSOUCWTQADEC-GBVHTGLLSA-N
Compound name
(2R,3R,4R,5R)-2-[6-[2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

588.2405 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24778 208.5
[M+Na]+ 611.22972 213.9
[M-H]- 587.23322 197.1
[M+NH4]+ 606.27432 208.0
[M+K]+ 627.20366 214.3
[M+H-H2O]+ 571.23776 194.2
[M+HCOO]- 633.23870 210.0
[M+CH3COO]- 647.25435 214.3
[M+Na-2H]- 609.21517 199.3
[M]+ 588.23995 216.8
[M]- 588.24105 216.8
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

patents stripe