CID 194491

C-di-ump

Structural Information

Molecular Formula
C18H22N4O16P2
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(=O)NC5=O)O)OP(=O)(O1)O)O
InChI
InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)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)22-4-2-10(24)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,24,28)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
ADHSUZMEJHOWOL-NCOIDOBVSA-N
Compound name
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-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

3
References

0
Patents

612.0506 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.05788 221.9
[M+Na]+ 635.03982 223.5
[M+NH4]+ 630.08442 221.7
[M+K]+ 651.01376 229.8
[M-H]- 611.04332 215.5
[M+Na-2H]- 633.02527 227.2
[M]+ 612.05005 219.7
[M]- 612.05115 219.7
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

No patent data available for this compound.