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 209.0
[M+Na]+ 635.03982 209.7
[M-H]- 611.04332 202.8
[M+NH4]+ 630.08442 207.7
[M+K]+ 651.01376 205.6
[M+H-H2O]+ 595.04786 200.4
[M+HCOO]- 657.04880 210.2
[M+CH3COO]- 671.06445 214.7
[M+Na-2H]- 633.02527 209.5
[M]+ 612.05005 203.1
[M]- 612.05115 203.1
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

No patent data available for this compound.