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

literature stripe

Patent stripe

patents stripe