CID 6474738

Methyl 2-methyl-5-(9-perhydro-2h-pyran-2-ylpurin-6-yl)penta-2,4-dienoate

Structural Information

Molecular Formula
C17H20N4O3
SMILES
C/C(=C\C=C\C1=C2C(=NC=N1)N(C=N2)C3CCCCO3)/C(=O)OC
InChI
InChI=1S/C17H20N4O3/c1-12(17(22)23-2)6-5-7-13-15-16(19-10-18-13)21(11-20-15)14-8-3-4-9-24-14/h5-7,10-11,14H,3-4,8-9H2,1-2H3/b7-5+,12-6+
InChIKey
HZNOGRBPYGSGQW-YTEPGLGFSA-N
Compound name
methyl (2E,4E)-2-methyl-5-[9-(oxan-2-yl)purin-6-yl]penta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.15353 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16081 178.9
[M+Na]+ 351.14275 185.5
[M-H]- 327.14625 181.1
[M+NH4]+ 346.18735 188.3
[M+K]+ 367.11669 181.8
[M+H-H2O]+ 311.15079 168.2
[M+HCOO]- 373.15173 192.7
[M+CH3COO]- 387.16738 206.3
[M+Na-2H]- 349.12820 180.0
[M]+ 328.15298 179.6
[M]- 328.15408 179.6
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.