CID 53481524

5'-carboxy-alpha-chromanol

Structural Information

Molecular Formula
C19H28O4
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCCC(C)C(=O)O)C(=C1O)C)C
InChI
InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11?,19-/m1/s1
InChIKey
QWPNLVBAEZJBMI-IMFVZPHKSA-N
Compound name
5-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

5
Patents

320.19876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 176.8
[M+Na]+ 343.18798 183.5
[M-H]- 319.19148 179.1
[M+NH4]+ 338.23258 192.3
[M+K]+ 359.16192 181.5
[M+H-H2O]+ 303.19602 171.5
[M+HCOO]- 365.19696 189.8
[M+CH3COO]- 379.21261 209.6
[M+Na-2H]- 341.17343 176.6
[M]+ 320.19821 179.3
[M]- 320.19931 179.3
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