CID 3006059

Manppidu

Structural Information

Molecular Formula
C15H23IN2O16P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@H]([C@H](C(O3)O)O)O)O)O
InChI
InChI=1S/C15H23IN2O16P2/c16-5-2-18(15(25)17-13(5)23)9-1-6(19)7(32-9)3-30-35(26,27)34-36(28,29)31-4-8-10(20)11(21)12(22)14(24)33-8/h2,6-12,14,19-22,24H,1,3-4H2,(H,26,27)(H,28,29)(H,17,23,25)/t6-,7+,8-,9+,10-,11+,12+,14?/m0/s1
InChIKey
YVAQWJPRGBOLBQ-MYAYKELMSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.9567 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.96398 223.7
[M+Na]+ 698.94592 225.5
[M-H]- 674.94942 219.4
[M+NH4]+ 693.99052 222.9
[M+K]+ 714.91986 222.0
[M+H-H2O]+ 658.95396 212.8
[M+HCOO]- 720.95490 225.1
[M+CH3COO]- 734.97055 245.1
[M+Na-2H]- 696.93137 229.6
[M]+ 675.95615 212.8
[M]- 675.95725 212.8
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.