CID 10383781

Myrsinoic acid b

Structural Information

Molecular Formula
C22H30O4
SMILES
CC(=CCCC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)O)C
InChI
InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24)
InChIKey
GZLIPAFSJXROEC-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

358.21442 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 191.0
[M+Na]+ 381.203638 195.3
[M-H]- 357.207144 192.6
[M+NH4]+ 376.248243 204.3
[M+K]+ 397.177578 191.8
[M+H-H2O]+ 341.211680 186.0
[M+HCOO]- 403.212621 203.2
[M+CH3COO]- 417.228271 214.3
[M+Na-2H]- 379.189086 187.9
[M]+ 358.21387142 192.9
[M]- 358.21496858 192.9
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