CID 91519

Cytidylyl adenosine

Structural Information

Molecular Formula
C19H25N8O11P
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O
InChI
InChI=1S/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)18-13(31)14(7(3-28)36-18)38-39(33,34)35-4-8-11(29)12(30)17(37-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKey
ZLVJWOGZEAIPAO-KPKSGTNCSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

13
Patents

572.13806 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.14534 222.5
[M+Na]+ 595.12728 228.1
[M+NH4]+ 590.17188 224.7
[M+K]+ 611.10122 227.6
[M-H]- 571.13078 218.7
[M+Na-2H]- 593.11273 222.5
[M]+ 572.13751 222.7
[M]- 572.13861 222.7
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