CID 139595902

N-(3-{(carboxymethyl)[(perfluoropropyl)sulfonyl]amino}propyl)-2-hydroxy-n,n-dimethyl-3-sulfo-1-propanaminium

Structural Information

Molecular Formula
C13H22F7N2O8S2
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C13H21F7N2O8S2/c1-22(2,7-9(23)8-31(26,27)28)5-3-4-21(6-10(24)25)32(29,30)13(19,20)11(14,15)12(16,17)18/h9,23H,3-8H2,1-2H3,(H-,24,25,26,27,28)/p+1
InChIKey
LIDJEVBUWGYUHC-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

531.07056 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.07784 193.6
[M+Na]+ 554.05978 196.1
[M-H]- 530.06328 202.9
[M+NH4]+ 549.10438 203.0
[M+K]+ 570.03372 197.9
[M+H-H2O]+ 514.06782 179.9
[M+HCOO]- 576.06876 205.6
[M+CH3COO]- 590.08441 229.7
[M+Na-2H]- 552.04523 186.3
[M]+ 531.07001 193.7
[M]- 531.07111 193.7
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

No patent data available for this compound.