CID 3063363

100565-78-4

Structural Information

Molecular Formula
C26H44N4O3S
SMILES
CCCCCCCCCCCCCCCCOC1=C2C(=NN1C)C(=NC=N2)SCC(=O)OCC
InChI
InChI=1S/C26H44N4O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26-24-23(29-30(26)3)25(28-21-27-24)34-20-22(31)32-5-2/h21H,4-20H2,1-3H3
InChIKey
QZEXOWVWDVPNGK-UHFFFAOYSA-N
Compound name
ethyl 2-(3-hexadecoxy-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

492.31342 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.32070 224.7
[M+Na]+ 515.30264 229.5
[M-H]- 491.30614 222.3
[M+NH4]+ 510.34724 230.6
[M+K]+ 531.27658 223.1
[M+H-H2O]+ 475.31068 214.0
[M+HCOO]- 537.31162 235.1
[M+CH3COO]- 551.32727 241.1
[M+Na-2H]- 513.28809 219.9
[M]+ 492.31287 239.5
[M]- 492.31397 239.5
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