CID 6447791

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

Structural Information

Molecular Formula
C28H46N4O3S
SMILES
CCCCCCCC/C=C/CCCCCCCCOC1=C2C(=NN1C)C(=NC=N2)SCC(=O)OCC
InChI
InChI=1S/C28H46N4O3S/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/h12-13,23H,4-11,14-22H2,1-3H3/b13-12+
InChIKey
YREPRZUMZASVSP-OUKQBFOZSA-N
Compound name
ethyl 2-[2-methyl-3-[(E)-octadec-9-enoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

518.32904 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.33632 232.3
[M+Na]+ 541.31826 236.6
[M-H]- 517.32176 229.7
[M+NH4]+ 536.36286 237.2
[M+K]+ 557.29220 229.2
[M+H-H2O]+ 501.32630 221.3
[M+HCOO]- 563.32724 242.3
[M+CH3COO]- 577.34289 245.4
[M+Na-2H]- 539.30371 226.6
[M]+ 518.32849 247.0
[M]- 518.32959 247.0
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

patents stripe