CID 103481

Octadecanoic acid, 10-sulfo-, 1-methyl ester, sodium salt

Structural Information

Molecular Formula
C19H38O5S
SMILES
CCCCCCCCC(CCCCCCCCC(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C19H38O5S/c1-3-4-5-6-9-12-15-18(25(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2/h18H,3-17H2,1-2H3,(H,21,22,23)
InChIKey
ZSOFFKZSXWUMBZ-UHFFFAOYSA-N
Compound name
18-methoxy-18-oxooctadecane-9-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

378.244 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.25128 196.1
[M+Na]+ 401.23322 197.5
[M-H]- 377.23672 192.7
[M+NH4]+ 396.27782 207.7
[M+K]+ 417.20716 193.9
[M+H-H2O]+ 361.24126 189.2
[M+HCOO]- 423.24220 206.9
[M+CH3COO]- 437.25785 215.7
[M+Na-2H]- 399.21867 192.0
[M]+ 378.24345 205.7
[M]- 378.24455 205.7
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