CID 109717

68189-35-5

Structural Information

Molecular Formula
C20H30O7S
SMILES
CCCCCCCCCCCCOC(=O)C1=C(C=C(C=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C20H30O7S/c1-2-3-4-5-6-7-8-9-10-11-14-27-20(23)17-13-12-16(28(24,25)26)15-18(17)19(21)22/h12-13,15H,2-11,14H2,1H3,(H,21,22)(H,24,25,26)
InChIKey
ASHYVRJKRRYPDS-UHFFFAOYSA-N
Compound name
2-dodecoxycarbonyl-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17123 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17851 198.3
[M+Na]+ 437.16045 204.5
[M+NH4]+ 432.20505 200.5
[M+K]+ 453.13439 199.3
[M-H]- 413.16395 194.6
[M+Na-2H]- 435.14590 197.7
[M]+ 414.17068 198.1
[M]- 414.17178 198.1
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.