CID 106336

Sodium sulphooctadecanoate

Structural Information

Molecular Formula
C18H36O5S
SMILES
C(CCCCCCCCC(=O)O)CCCCCCCCS(=O)(=O)O
InChI
InChI=1S/C18H36O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)
InChIKey
SHSZDDUSTMLRBZ-UHFFFAOYSA-N
Compound name
18-sulfooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

364.22833 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23561 191.4
[M+Na]+ 387.21755 192.8
[M-H]- 363.22105 186.5
[M+NH4]+ 382.26215 202.7
[M+K]+ 403.19149 188.1
[M+H-H2O]+ 347.22559 184.6
[M+HCOO]- 409.22653 202.0
[M+CH3COO]- 423.24218 210.2
[M+Na-2H]- 385.20300 188.4
[M]+ 364.22778 199.3
[M]- 364.22888 199.3
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