CID 18406287

Isopulegone caffeate

Structural Information

Molecular Formula
C19H24O4
SMILES
CC(=C)C1CCC(CC1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H24O4/c1-13(2)16-7-3-15(4-8-16)12-23-19(22)10-6-14-5-9-17(20)18(21)11-14/h5-6,9-11,15-16,20-21H,1,3-4,7-8,12H2,2H3/b10-6+
InChIKey
SSVXLIRLGPMWSL-UXBLZVDNSA-N
Compound name
(4-prop-1-en-2-ylcyclohexyl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

316.16745 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 176.0
[M+Na]+ 339.15667 179.4
[M-H]- 315.16017 178.9
[M+NH4]+ 334.20127 188.8
[M+K]+ 355.13061 175.0
[M+H-H2O]+ 299.16471 168.8
[M+HCOO]- 361.16565 190.7
[M+CH3COO]- 375.18130 203.0
[M+Na-2H]- 337.14212 173.2
[M]+ 316.16690 172.3
[M]- 316.16800 172.3
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.