CID 130384

Amptep

Structural Information

Molecular Formula
C22H31N7O6S
SMILES
CC1=NC=C(C(=C1O)CNCCCSCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CO
InChI
InChI=1S/C22H31N7O6S/c1-12-17(32)14(13(7-30)5-24-12)6-23-3-2-4-36-11-28-20-16-21(26-9-25-20)29(10-27-16)22-19(34)18(33)15(8-31)35-22/h5,9-10,15,18-19,22-23,30-34H,2-4,6-8,11H2,1H3,(H,25,26,28)/t15-,18-,19-,22-/m1/s1
InChIKey
XLRAIUMUVOXBBC-CIVUBGFFSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[3-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]propylsulfanylmethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

521.2056 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.21288 215.7
[M+Na]+ 544.19482 221.6
[M-H]- 520.19832 216.5
[M+NH4]+ 539.23942 215.8
[M+K]+ 560.16876 216.0
[M+H-H2O]+ 504.20286 207.7
[M+HCOO]- 566.20380 222.4
[M+CH3COO]- 580.21945 240.1
[M+Na-2H]- 542.18027 212.8
[M]+ 521.20505 221.1
[M]- 521.20615 221.1
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

patents stripe