CID 139597232

Sta-12dc

Structural Information

Molecular Formula
C24H36O7S
SMILES
C1CC(C2=C(C1CCCCCCCCC(=O)O)C=CC(=C2)S(=O)(=O)O)CCCCC(=O)O
InChI
InChI=1S/C24H36O7S/c25-23(26)11-6-4-2-1-3-5-9-18-13-14-19(10-7-8-12-24(27)28)22-17-20(32(29,30)31)15-16-21(18)22/h15-19H,1-14H2,(H,25,26)(H,27,28)(H,29,30,31)
InChIKey
TXZJUAOIWAHRMT-UHFFFAOYSA-N
Compound name
9-[4-(4-carboxybutyl)-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

468.21817 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.22545 210.3
[M+Na]+ 491.20739 210.9
[M-H]- 467.21089 207.8
[M+NH4]+ 486.25199 217.2
[M+K]+ 507.18133 205.8
[M+H-H2O]+ 451.21543 203.3
[M+HCOO]- 513.21637 215.4
[M+CH3COO]- 527.23202 228.2
[M+Na-2H]- 489.19284 207.0
[M]+ 468.21762 214.9
[M]- 468.21872 214.9
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.