CID 3082015

2,5,7,8-tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman

Structural Information

Molecular Formula
C16H22O4
SMILES
CC1=C(C2=C(CCC(O2)CCC(=O)OC)C(=C1O)C)C
InChI
InChI=1S/C16H22O4/c1-9-10(2)16-13(11(3)15(9)18)7-5-12(20-16)6-8-14(17)19-4/h12,18H,5-8H2,1-4H3
InChIKey
RWIFOLRMGIHBTH-UHFFFAOYSA-N
Compound name
methyl 3-(6-hydroxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

2
Patents

278.1518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 164.2
[M+Na]+ 301.141018 172.1
[M-H]- 277.144524 168.3
[M+NH4]+ 296.185623 180.3
[M+K]+ 317.114958 170.6
[M+H-H2O]+ 261.149060 158.2
[M+HCOO]- 323.150001 180.9
[M+CH3COO]- 337.165651 201.8
[M+Na-2H]- 299.126466 165.9
[M]+ 278.15125142 167.7
[M]- 278.15234858 167.7
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