CID 86289

108797-85-9

Structural Information

Molecular Formula
C16H36NO6S
SMILES
CCCCC(CC)COCC(C[N+](C)(C)CC(CS(=O)(=O)O)O)O
InChI
InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3/p+1
InChIKey
FAWBMRXIDCEGBG-UHFFFAOYSA-O
Compound name
[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

370.22635 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.23363 184.9
[M+Na]+ 393.21557 185.3
[M-H]- 369.21907 194.7
[M+NH4]+ 388.26017 198.8
[M+K]+ 409.18951 178.2
[M+H-H2O]+ 353.22361 181.6
[M+HCOO]- 415.22455 206.8
[M+CH3COO]- 429.24020 206.6
[M+Na-2H]- 391.20102 185.9
[M]+ 370.22580 197.8
[M]- 370.22690 197.8
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.