CID 172056

Potassium 9(or 10)-sulfostearate

Structural Information

Molecular Formula
C18H36O5S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H36O5S/c1-2-3-4-5-6-8-11-14-17(24(21,22)23)15-12-9-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)
InChIKey
HGQPEPQKVAACHC-UHFFFAOYSA-N
Compound name
9-sulfooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

364.22833 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23561 191.6
[M+Na]+ 387.21755 192.8
[M-H]- 363.22105 186.9
[M+NH4]+ 382.26215 202.9
[M+K]+ 403.19149 188.6
[M+H-H2O]+ 347.22559 185.0
[M+HCOO]- 409.22653 201.2
[M+CH3COO]- 423.24218 211.0
[M+Na-2H]- 385.20300 187.5
[M]+ 364.22778 198.9
[M]- 364.22888 198.9
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