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

15
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

literature stripe

Patent stripe

patents stripe