CID 139598088

Sta-11dc

Structural Information

Molecular Formula
C23H34O7S
SMILES
C1CC(C2=C(C1CCCCCCCC(=O)O)C=CC(=C2)S(=O)(=O)O)CCCCC(=O)O
InChI
InChI=1S/C23H34O7S/c24-22(25)10-5-3-1-2-4-8-17-12-13-18(9-6-7-11-23(26)27)21-16-19(31(28,29)30)14-15-20(17)21/h14-18H,1-13H2,(H,24,25)(H,26,27)(H,28,29,30)
InChIKey
YTVWBEMKDUKMAR-UHFFFAOYSA-N
Compound name
8-[4-(4-carboxybutyl)-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

454.2025 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20978 206.1
[M+Na]+ 477.19172 207.2
[M-H]- 453.19522 203.9
[M+NH4]+ 472.23632 213.6
[M+K]+ 493.16566 202.3
[M+H-H2O]+ 437.19976 199.3
[M+HCOO]- 499.20070 211.6
[M+CH3COO]- 513.21635 225.3
[M+Na-2H]- 475.17717 203.2
[M]+ 454.20195 210.4
[M]- 454.20305 210.4
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.