CID 452560

5'-dibupo4-3'-acot

Structural Information

Molecular Formula
C20H33N2O9P
SMILES
CCCCOP(=O)(OCCCC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC(=O)C
InChI
InChI=1S/C20H33N2O9P/c1-5-7-9-27-32(26,28-10-8-6-2)29-13-17-16(30-15(4)23)11-18(31-17)22-12-14(3)19(24)21-20(22)25/h12,16-18H,5-11,13H2,1-4H3,(H,21,24,25)/t16-,17+,18+/m0/s1
InChIKey
RKXIRWJGDJVSAH-RCCFBDPRSA-N
Compound name
[(2R,3S,5R)-2-(dibutoxyphosphoryloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.19238 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.19966 207.7
[M+Na]+ 499.18160 211.9
[M-H]- 475.18510 209.5
[M+NH4]+ 494.22620 213.0
[M+K]+ 515.15554 212.2
[M+H-H2O]+ 459.18964 196.8
[M+HCOO]- 521.19058 227.5
[M+CH3COO]- 535.20623 233.6
[M+Na-2H]- 497.16705 203.6
[M]+ 476.19183 218.0
[M]- 476.19293 218.0
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.