CID 126890

6-gingesulfonic acid

Structural Information

Molecular Formula
C17H26O6S
SMILES
CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)S(=O)(=O)O
InChI
InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)
InChIKey
UGTSZVWDFDIWIG-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

7
Patents

358.14502 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15230 183.8
[M+Na]+ 381.13424 191.1
[M+NH4]+ 376.17884 187.4
[M+K]+ 397.10818 186.1
[M-H]- 357.13774 181.1
[M+Na-2H]- 379.11969 184.4
[M]+ 358.14447 184.1
[M]- 358.14557 184.1
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