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 231.9
[M+Na]+ 539.30262 236.5
[M-H]- 515.30612 229.3
[M+NH4]+ 534.34722 236.8
[M+K]+ 555.27656 228.5
[M+H-H2O]+ 499.31066 221.0
[M+HCOO]- 561.31160 242.1
[M+CH3COO]- 575.32725 244.2
[M+Na-2H]- 537.28807 226.2
[M]+ 516.31285 245.8
[M]- 516.31395 245.8
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.