CID 161272

Dtl-dad

Structural Information

Molecular Formula
C20H26N7O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)CO
InChI
InChI=1S/C20H26N7O10P/c1-9-4-26(20(31)25-18(9)30)13-2-10(5-28)19(36-13)37-38(32,33)34-6-12-11(29)3-14(35-12)27-8-24-15-16(21)22-7-23-17(15)27/h4,7-8,10-14,19,28-29H,2-3,5-6H2,1H3,(H,32,33)(H2,21,22,23)(H,25,30,31)/t10-,11+,12-,13+,14-,19-/m1/s1
InChIKey
XPAOKCSHUNYPBS-XSBNNCSWSA-N
Compound name
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,5S)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

385
Patents

555.1479 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.15518 220.4
[M+Na]+ 578.13712 225.7
[M+NH4]+ 573.18172 222.1
[M+K]+ 594.11106 225.6
[M-H]- 554.14062 216.1
[M+Na-2H]- 576.12257 219.8
[M]+ 555.14735 220.0
[M]- 555.14845 220.0
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