CID 474374

Nsc654955

Structural Information

Molecular Formula
C23H38N2O6S
SMILES
CCSCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O
InChI
InChI=1S/C23H38N2O6S/c1-3-32-13-11-9-7-5-4-6-8-10-12-21(27)30-16-19-18(26)14-20(31-19)25-15-17(2)22(28)24-23(25)29/h15,18-20,26H,3-14,16H2,1-2H3,(H,24,28,29)/t18-,19+,20+/m0/s1
InChIKey
BWFMIOMPMWBLOV-XUVXKRRUSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 11-ethylsulfanylundecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.24506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.25234 214.3
[M+Na]+ 493.23428 218.0
[M-H]- 469.23778 215.2
[M+NH4]+ 488.27888 219.7
[M+K]+ 509.20822 213.3
[M+H-H2O]+ 453.24232 205.8
[M+HCOO]- 515.24326 222.8
[M+CH3COO]- 529.25891 230.1
[M+Na-2H]- 491.21973 207.0
[M]+ 470.24451 222.3
[M]- 470.24561 222.3
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.