CID 46173941

Schembl16224898

Structural Information

Molecular Formula
C18H24O4
SMILES
CC(=CCC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)C
InChI
InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-14-10-15(18(20)21)11-16(22-4)17(14)19/h6,8,10-11,19H,5,7,9H2,1-4H3,(H,20,21)/b13-8+
InChIKey
HKFHKFTYNQVIHQ-MDWZMJQESA-N
Compound name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.16745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17473 173.2
[M+Na]+ 327.15667 178.7
[M-H]- 303.16017 173.7
[M+NH4]+ 322.20127 187.2
[M+K]+ 343.13061 174.9
[M+H-H2O]+ 287.16471 167.0
[M+HCOO]- 349.16565 190.2
[M+CH3COO]- 363.18130 203.9
[M+Na-2H]- 325.14212 170.0
[M]+ 304.16690 175.4
[M]- 304.16800 175.4
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