CID 100863

1-methyl 2-sulfopalmitate

Structural Information

Molecular Formula
C17H34O5S
SMILES
CCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C17H34O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(18)22-2)23(19,20)21/h16H,3-15H2,1-2H3,(H,19,20,21)
InChIKey
CBFFVBXZKOWOMT-UHFFFAOYSA-N
Compound name
1-methoxy-1-oxohexadecane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

240
Patents

350.2127 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21998 187.5
[M+Na]+ 373.20192 189.7
[M-H]- 349.20542 184.5
[M+NH4]+ 368.24652 200.2
[M+K]+ 389.17586 186.6
[M+H-H2O]+ 333.20996 180.9
[M+HCOO]- 395.21090 199.0
[M+CH3COO]- 409.22655 209.8
[M+Na-2H]- 371.18737 184.3
[M]+ 350.21215 196.3
[M]- 350.21325 196.3
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