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

86
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

patents stripe