CID 139596340

Sta-8dc

Structural Information

Molecular Formula
C20H28O7S
SMILES
C1CC(C2=C(C1CCCCCCC(=O)O)C=C(C=C2)S(=O)(=O)O)CCC(=O)O
InChI
InChI=1S/C20H28O7S/c21-19(22)6-4-2-1-3-5-14-7-8-15(9-12-20(23)24)17-11-10-16(13-18(14)17)28(25,26)27/h10-11,13-15H,1-9,12H2,(H,21,22)(H,23,24)(H,25,26,27)
InChIKey
NXFKWPHXJAJBJL-UHFFFAOYSA-N
Compound name
7-[4-(2-carboxyethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.15558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16286 193.4
[M+Na]+ 435.14480 195.9
[M-H]- 411.14830 191.8
[M+NH4]+ 430.18940 202.7
[M+K]+ 451.11874 191.6
[M+H-H2O]+ 395.15284 187.2
[M+HCOO]- 457.15378 199.9
[M+CH3COO]- 471.16943 216.6
[M+Na-2H]- 433.13025 191.9
[M]+ 412.15503 196.7
[M]- 412.15613 196.7
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.