CID 139596129

Sta-6c

Structural Information

Molecular Formula
C17H24O5S
SMILES
CC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCCC(=O)O
InChI
InChI=1S/C17H24O5S/c1-12-7-8-13(5-3-2-4-6-17(18)19)15-10-9-14(11-16(12)15)23(20,21)22/h9-13H,2-8H2,1H3,(H,18,19)(H,20,21,22)
InChIKey
MSXMPQQFLXAOLD-UHFFFAOYSA-N
Compound name
6-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.13443 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14171 176.8
[M+Na]+ 363.12365 181.9
[M-H]- 339.12715 177.5
[M+NH4]+ 358.16825 190.4
[M+K]+ 379.09759 177.4
[M+H-H2O]+ 323.13169 171.0
[M+HCOO]- 385.13263 186.3
[M+CH3COO]- 399.14828 205.2
[M+Na-2H]- 361.10910 177.2
[M]+ 340.13388 179.4
[M]- 340.13498 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.