CID 139596577

Sta-8c

Structural Information

Molecular Formula
C19H28O5S
SMILES
CC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCCCCC(=O)O
InChI
InChI=1S/C19H28O5S/c1-14-9-10-15(7-5-3-2-4-6-8-19(20)21)17-12-11-16(13-18(14)17)25(22,23)24/h11-15H,2-10H2,1H3,(H,20,21)(H,22,23,24)
InChIKey
PHILMRCKDATNAY-UHFFFAOYSA-N
Compound name
8-(4-methyl-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

368.16574 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.173016 185.5
[M+Na]+ 391.154958 189.7
[M-H]- 367.158464 185.8
[M+NH4]+ 386.199563 198.0
[M+K]+ 407.128898 184.8
[M+H-H2O]+ 351.163000 179.3
[M+HCOO]- 413.163941 194.4
[M+CH3COO]- 427.179591 211.2
[M+Na-2H]- 389.140406 185.0
[M]+ 368.16519142 188.7
[M]- 368.16628858 188.7
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.