CID 138388143

Cyclic cmp-ump

Structural Information

Molecular Formula
C18H23N5O15P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
ZYYFMINQGWQYTI-NCOIDOBVSA-N
Compound name
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.0666 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.07388 214.6
[M+Na]+ 634.05582 215.4
[M-H]- 610.05932 208.2
[M+NH4]+ 629.10042 213.5
[M+K]+ 650.02976 212.4
[M+H-H2O]+ 594.06386 205.8
[M+HCOO]- 656.06480 215.8
[M+CH3COO]- 670.08045 220.2
[M+Na-2H]- 632.04127 217.1
[M]+ 611.06605 210.9
[M]- 611.06715 210.9
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

No patent data available for this compound.