CID 5477248

Bornyl caffeate

Structural Information

Molecular Formula
C19H24O4
SMILES
CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C)C
InChI
InChI=1S/C19H24O4/c1-18(2)13-8-9-19(18,3)16(11-13)23-17(22)7-5-12-4-6-14(20)15(21)10-12/h4-7,10,13,16,20-21H,8-9,11H2,1-3H3/b7-5+
InChIKey
NOYGOWYVUFENNY-FNORWQNLSA-N
Compound name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

11
Patents

316.16745 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 176.0
[M+Na]+ 339.15667 183.9
[M-H]- 315.16017 179.9
[M+NH4]+ 334.20127 198.7
[M+K]+ 355.13061 178.9
[M+H-H2O]+ 299.16471 172.6
[M+HCOO]- 361.16565 192.5
[M+CH3COO]- 375.18130 202.0
[M+Na-2H]- 337.14212 175.8
[M]+ 316.16690 177.2
[M]- 316.16800 177.2
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.