CID 6913015

18-sulfooleic acid, triethanolamine salt

Structural Information

Molecular Formula
C18H34O5S
SMILES
C(CCCCS(=O)(=O)O)CCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-2H,3-17H2,(H,19,20)(H,21,22,23)/b2-1-
InChIKey
HSSSOROKXFGCHN-UPHRSURJSA-N
Compound name
(Z)-18-sulfooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

362.2127 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21998 190.4
[M+Na]+ 385.20192 192.2
[M-H]- 361.20542 185.6
[M+NH4]+ 380.24652 201.8
[M+K]+ 401.17586 186.8
[M+H-H2O]+ 345.20996 183.8
[M+HCOO]- 407.21090 201.2
[M+CH3COO]- 421.22655 208.7
[M+Na-2H]- 383.18737 187.4
[M]+ 362.21215 197.5
[M]- 362.21325 197.5
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