CID 139596724

Sta-9dc

Structural Information

Molecular Formula
C21H30O7S
SMILES
C1CC(C2=C(C1CCCCCCCC(=O)O)C=C(C=C2)S(=O)(=O)O)CCC(=O)O
InChI
InChI=1S/C21H30O7S/c22-20(23)7-5-3-1-2-4-6-15-8-9-16(10-13-21(24)25)18-12-11-17(14-19(15)18)29(26,27)28/h11-12,14-16H,1-10,13H2,(H,22,23)(H,24,25)(H,26,27,28)
InChIKey
QALHLGWPOKDSAX-UHFFFAOYSA-N
Compound name
8-[4-(2-carboxyethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.17123 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17851 197.7
[M+Na]+ 449.16045 199.7
[M-H]- 425.16395 195.9
[M+NH4]+ 444.20505 206.4
[M+K]+ 465.13439 195.2
[M+H-H2O]+ 409.16849 191.2
[M+HCOO]- 471.16943 203.8
[M+CH3COO]- 485.18508 219.5
[M+Na-2H]- 447.14590 195.7
[M]+ 426.17068 201.3
[M]- 426.17178 201.3
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.