CID 13008016

146368-08-3

Structural Information

Molecular Formula
C17H24NO5S
SMILES
CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCCCCC(=O)O
InChI
InChI=1S/C17H23NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23)/p+1
InChIKey
VNVVCYZHLDDZFJ-UHFFFAOYSA-O
Compound name
6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

354.1375 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14478 179.4
[M+Na]+ 377.12672 190.2
[M+NH4]+ 372.17132 186.5
[M+K]+ 393.10066 185.1
[M-H]- 353.13022 178.7
[M+Na-2H]- 375.11217 182.5
[M]+ 354.13695 181.5
[M]- 354.13805 181.5
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

patents stripe