CID 169492831

2',3'-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)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)(O1)O)O)O
InChI
InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-12(26)13-8(36-15)6-34-40(31,32)38-14-11(25)7(5-33-39(29,30)37-13)35-16(14)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
ARRMKRZAYWJWAL-NCOIDOBVSA-N
Compound name
1-[(1R,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[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 206.4
[M+Na]+ 635.03982 207.0
[M-H]- 611.04332 200.1
[M+NH4]+ 630.08442 205.1
[M+K]+ 651.01376 203.1
[M+H-H2O]+ 595.04786 198.0
[M+HCOO]- 657.04880 207.6
[M+CH3COO]- 671.06445 212.2
[M+Na-2H]- 633.02527 206.7
[M]+ 612.05005 200.6
[M]- 612.05115 200.6
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.