CID 74509

Disodium 2-sulphonatopalmitate

Structural Information

Molecular Formula
C16H32O5S
SMILES
CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21)
InChIKey
CJAJEZSCULAKCB-UHFFFAOYSA-N
Compound name
2-sulfohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

532
Patents

336.19705 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20433 183.1
[M+Na]+ 359.18627 185.1
[M-H]- 335.18977 178.7
[M+NH4]+ 354.23087 195.5
[M+K]+ 375.16021 181.4
[M+H-H2O]+ 319.19431 176.8
[M+HCOO]- 381.19525 193.3
[M+CH3COO]- 395.21090 205.1
[M+Na-2H]- 357.17172 179.9
[M]+ 336.19650 189.6
[M]- 336.19760 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe