CID 86212

2-(hexadecylsulfonyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C21H42O4S
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)C(C(C)C)C(=O)O
InChI
InChI=1S/C21H42O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(24,25)20(19(2)3)21(22)23/h19-20H,4-18H2,1-3H3,(H,22,23)
InChIKey
DAMJMHIAJAAGHF-UHFFFAOYSA-N
Compound name
2-hexadecylsulfonyl-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

390.2804 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28768 201.6
[M+Na]+ 413.26962 201.9
[M-H]- 389.27312 197.9
[M+NH4]+ 408.31422 208.1
[M+K]+ 429.24356 197.9
[M+H-H2O]+ 373.27766 194.6
[M+HCOO]- 435.27860 213.3
[M+CH3COO]- 449.29425 221.0
[M+Na-2H]- 411.25507 195.2
[M]+ 390.27985 209.9
[M]- 390.28095 209.9
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

patents stripe