CID 51349869

Methyl cis-p-coumarate 3-(3,7-dimethyl-2,6-octadienyl)

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(=CCC/C(=C/COC1=CC=C(C=C1)/C=C/C(=O)OC)/C)C
InChI
InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+
InChIKey
KSSYIBXTLHIBBX-OZZAOFPBSA-N
Compound name
methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

314.1882 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 179.2
[M+Na]+ 337.17742 183.5
[M-H]- 313.18092 181.6
[M+NH4]+ 332.22202 193.8
[M+K]+ 353.15136 179.6
[M+H-H2O]+ 297.18546 172.0
[M+HCOO]- 359.18640 198.7
[M+CH3COO]- 373.20205 208.0
[M+Na-2H]- 335.16287 177.2
[M]+ 314.18765 182.9
[M]- 314.18875 182.9
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.