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

9
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

literature stripe

Patent stripe

patents stripe