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]+ 383.18868 189.9
[M+Na]+ 405.17062 193.5
[M-H]- 381.17412 189.9
[M+NH4]+ 400.21522 201.7
[M+K]+ 421.14456 188.5
[M+H-H2O]+ 365.17866 183.5
[M+HCOO]- 427.17960 198.4
[M+CH3COO]- 441.19525 214.1
[M+Na-2H]- 403.15607 188.9
[M]+ 382.18085 193.4
[M]- 382.18195 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.