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]+ 369.17302 185.5
[M+Na]+ 391.15496 189.7
[M-H]- 367.15846 185.8
[M+NH4]+ 386.19956 198.0
[M+K]+ 407.12890 184.8
[M+H-H2O]+ 351.16300 179.3
[M+HCOO]- 413.16394 194.4
[M+CH3COO]- 427.17959 211.2
[M+Na-2H]- 389.14041 185.0
[M]+ 368.16519 188.7
[M]- 368.16629 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.