CID 44151548

73347-79-2

Structural Information

Molecular Formula
C21H42O6S
SMILES
CCCCCCCCC(CCCCCCC)CC(=O)OCC(CS(=O)(=O)O)O
InChI
InChI=1S/C21H42O6S/c1-3-5-7-9-11-13-15-19(14-12-10-8-6-4-2)16-21(23)27-17-20(22)18-28(24,25)26/h19-20,22H,3-18H2,1-2H3,(H,24,25,26)
InChIKey
NQKAUOPRMLMQFM-UHFFFAOYSA-N
Compound name
3-(3-heptylundecanoyloxy)-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2702 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27748 207.2
[M+Na]+ 445.25942 206.7
[M-H]- 421.26292 201.5
[M+NH4]+ 440.30402 211.8
[M+K]+ 461.23336 203.0
[M+H-H2O]+ 405.26746 200.0
[M+HCOO]- 467.26840 216.3
[M+CH3COO]- 481.28405 221.9
[M+Na-2H]- 443.24487 201.0
[M]+ 422.26965 212.0
[M]- 422.27075 212.0
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

No patent data available for this compound.