CID 10360033

Myrsinoic acid a

Structural Information

Molecular Formula
C22H30O3
SMILES
CC(=CCC/C(=C/CC1=CC(=CC(=C1O)CC=C(C)C)C(=O)O)/C)C
InChI
InChI=1S/C22H30O3/c1-15(2)7-6-8-17(5)10-12-19-14-20(22(24)25)13-18(21(19)23)11-9-16(3)4/h7,9-10,13-14,23H,6,8,11-12H2,1-5H3,(H,24,25)/b17-10+
InChIKey
SUXGLLRPXXXJER-LICLKQGHSA-N
Compound name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34
Patents

342.21948 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 186.4
[M+Na]+ 365.20870 190.5
[M-H]- 341.21220 186.4
[M+NH4]+ 360.25330 198.9
[M+K]+ 381.18264 185.1
[M+H-H2O]+ 325.21674 180.1
[M+HCOO]- 387.21768 201.1
[M+CH3COO]- 401.23333 213.2
[M+Na-2H]- 363.19415 180.0
[M]+ 342.21893 187.2
[M]- 342.22003 187.2
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