CID 139597692

Sta-10dc

Structural Information

Molecular Formula
C22H32O7S
SMILES
C1CC(C2=C(C1CCCCCCCCC(=O)O)C=CC(=C2)S(=O)(=O)O)CCC(=O)O
InChI
InChI=1S/C22H32O7S/c23-21(24)8-6-4-2-1-3-5-7-16-9-10-17(11-14-22(25)26)20-15-18(30(27,28)29)12-13-19(16)20/h12-13,15-17H,1-11,14H2,(H,23,24)(H,25,26)(H,27,28,29)
InChIKey
WPAOHAOWYFRHKK-UHFFFAOYSA-N
Compound name
9-[4-(2-carboxyethyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1869 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.19418 201.9
[M+Na]+ 463.17612 203.4
[M-H]- 439.17962 199.9
[M+NH4]+ 458.22072 210.0
[M+K]+ 479.15006 198.7
[M+H-H2O]+ 423.18416 195.3
[M+HCOO]- 485.18510 207.7
[M+CH3COO]- 499.20075 222.4
[M+Na-2H]- 461.16157 199.5
[M]+ 440.18635 205.9
[M]- 440.18745 205.9
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.