CID 172638778

Chebi:232884

Structural Information

Molecular Formula
C16H26N2O18P2
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@@H](CO)O)O)O)O)O)O
InChI
InChI=1S/C16H26N2O18P2/c19-3-5(20)13-10(24)9(23)12(26)15(34-13)35-38(30,31)36-37(28,29)32-4-6-8(22)11(25)14(33-6)18-2-1-7(21)17-16(18)27/h1-2,5-6,8-15,19-20,22-26H,3-4H2,(H,28,29)(H,30,31)(H,17,21,27)/t5-,6-,8-,9+,10+,11-,12+,13-,14-,15+/m1/s1
InChIKey
SZOIITOJNNLZJC-FFTHKKTISA-N
Compound name
[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.0656 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.07288 213.0
[M+Na]+ 619.05482 214.1
[M-H]- 595.05832 209.3
[M+NH4]+ 614.09942 212.3
[M+K]+ 635.02876 211.9
[M+H-H2O]+ 579.06286 202.0
[M+HCOO]- 641.06380 214.8
[M+CH3COO]- 655.07945 219.4
[M+Na-2H]- 617.04027 220.7
[M]+ 596.06505 203.4
[M]- 596.06615 203.4
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.