CID 9943542

Alpha-cehc

Structural Information

Molecular Formula
C16H22O4
SMILES
CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C
InChI
InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)
InChIKey
AXODOWFEFKOVSH-UHFFFAOYSA-N
Compound name
3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

43
References

173
Patents

278.1518 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 163.2
[M+Na]+ 301.141018 171.6
[M-H]- 277.144524 166.2
[M+NH4]+ 296.185623 180.6
[M+K]+ 317.114958 169.6
[M+H-H2O]+ 261.149060 158.3
[M+HCOO]- 323.150001 178.3
[M+CH3COO]- 337.165651 199.7
[M+Na-2H]- 299.126466 165.8
[M]+ 278.15125142 165.4
[M]- 278.15234858 165.4
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