CID 139596616

Sta-7c

Structural Information

Molecular Formula
C18H26O5S
SMILES
CC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CCCCCCC(=O)O
InChI
InChI=1S/C18H26O5S/c1-13-8-9-14(6-4-2-3-5-7-18(19)20)16-11-10-15(12-17(13)16)24(21,22)23/h10-14H,2-9H2,1H3,(H,19,20)(H,21,22,23)
InChIKey
PLNKPQBXRHHDAP-UHFFFAOYSA-N
Compound name
7-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1501 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15738 181.2
[M+Na]+ 377.13932 185.8
[M-H]- 353.14282 181.7
[M+NH4]+ 372.18392 194.2
[M+K]+ 393.11326 181.1
[M+H-H2O]+ 337.14736 175.2
[M+HCOO]- 399.14830 190.4
[M+CH3COO]- 413.16395 208.2
[M+Na-2H]- 375.12477 181.1
[M]+ 354.14955 184.1
[M]- 354.15065 184.1
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.