CID 471080

Nsc661057

Structural Information

Molecular Formula
C23H37N5O5S
SMILES
CCCCCSCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C23H37N5O5S/c1-3-4-9-12-34-13-10-7-5-6-8-11-21(29)32-16-19-18(26-27-24)14-20(33-19)28-15-17(2)22(30)25-23(28)31/h15,18-20H,3-14,16H2,1-2H3,(H,25,30,31)/t18-,19+,20+/m0/s1
InChIKey
ISIPPAKGEFRVPP-XUVXKRRUSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 8-pentylsulfanyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.25153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.25881 223.2
[M+Na]+ 518.24075 225.3
[M-H]- 494.24425 227.9
[M+NH4]+ 513.28535 228.0
[M+K]+ 534.21469 215.6
[M+H-H2O]+ 478.24879 216.9
[M+HCOO]- 540.24973 239.2
[M+CH3COO]- 554.26538 239.8
[M+Na-2H]- 516.22620 221.7
[M]+ 495.25098 227.8
[M]- 495.25208 227.8
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.