CID 139597186

Sta-9c

Structural Information

Molecular Formula
C20H30O5S
SMILES
CCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCCCCC(=O)O
InChI
InChI=1S/C20H30O5S/c1-2-15-10-11-16(8-6-4-3-5-7-9-20(21)22)18-13-12-17(14-19(15)18)26(23,24)25/h12-16H,2-11H2,1H3,(H,21,22)(H,23,24,25)
InChIKey
SXYXPSWQMIAWQQ-UHFFFAOYSA-N
Compound name
8-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1814 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.188676 189.9
[M+Na]+ 405.170618 193.5
[M-H]- 381.174124 189.9
[M+NH4]+ 400.215223 201.7
[M+K]+ 421.144558 188.5
[M+H-H2O]+ 365.178660 183.5
[M+HCOO]- 427.179601 198.4
[M+CH3COO]- 441.195251 214.1
[M+Na-2H]- 403.156066 188.9
[M]+ 382.18085142 193.4
[M]- 382.18194858 193.4
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.