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 197.4
[M+Na]+ 437.16045 200.4
[M-H]- 413.16395 196.8
[M+NH4]+ 432.20505 206.5
[M+K]+ 453.13439 196.4
[M+H-H2O]+ 397.16849 190.0
[M+HCOO]- 459.16943 208.5
[M+CH3COO]- 473.18508 217.9
[M+Na-2H]- 435.14590 194.6
[M]+ 414.17068 205.7
[M]- 414.17178 205.7
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.