CID 6447792

2-methyl-3-linoleyloxy-7-(ethoxycarbonylmethylthio)pyrazolo(4,3-d)pyrimidine

Structural Information

Molecular Formula
C28H44N4O3S
SMILES
CCCCC/C=C/C/C=C/CCCCCCCCOC1=C2C(=NN1C)C(=NC=N2)SCC(=O)OCC
InChI
InChI=1S/C28H44N4O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-28-26-25(31-32(28)3)27(30-23-29-26)36-22-24(33)34-5-2/h9-10,12-13,23H,4-8,11,14-22H2,1-3H3/b10-9+,13-12+
InChIKey
AQRAFDBBIILVJM-OKLKQMLOSA-N
Compound name
ethyl 2-[2-methyl-3-[(9E,12E)-octadeca-9,12-dienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.3134 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.32068 234.8
[M+Na]+ 539.30262 243.6
[M+NH4]+ 534.34722 237.0
[M+K]+ 555.27656 234.3
[M-H]- 515.30612 232.4
[M+Na-2H]- 537.28807 233.8
[M]+ 516.31285 235.4
[M]- 516.31395 235.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.