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

160
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 180.7
[M+Na]+ 377.12672 189.1
[M-H]- 353.13022 181.9
[M+NH4]+ 372.17132 196.5
[M+K]+ 393.10066 179.3
[M+H-H2O]+ 337.13476 178.9
[M+HCOO]- 399.13570 192.2
[M+CH3COO]- 413.15135 200.0
[M+Na-2H]- 375.11217 184.5
[M]+ 354.13695 186.4
[M]- 354.13805 186.4
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

patents stripe