CID 6447793

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

Structural Information

Molecular Formula
C28H42N4O3S
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCCOC1=C2C(=NN1C)C(=NC=N2)SCC(=O)OCC
InChI
InChI=1S/C28H42N4O3S/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/h6-7,9-10,12-13,23H,4-5,8,11,14-22H2,1-3H3/b7-6+,10-9+,13-12+
InChIKey
PWQLYBNUENGOBU-YHTMAJSVSA-N
Compound name
ethyl 2-[2-methyl-3-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]pyrazolo[4,3-d]pyrimidin-7-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2978 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.30508 231.4
[M+Na]+ 537.28702 236.4
[M-H]- 513.29052 228.9
[M+NH4]+ 532.33162 236.4
[M+K]+ 553.26096 227.9
[M+H-H2O]+ 497.29506 220.7
[M+HCOO]- 559.29600 241.8
[M+CH3COO]- 573.31165 242.9
[M+Na-2H]- 535.27247 225.7
[M]+ 514.29725 244.6
[M]- 514.29835 244.6
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.