CID 139594848

1-propanaminium, 3-[(carboxymethyl)[(1,1,2,2,3,3,3-heptafluoropropyl)sulfonyl]amino]-n,n-dimethyl-n-(3-sulfopropyl)-

Structural Information

Molecular Formula
C13H22F7N2O7S2
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C13H21F7N2O7S2/c1-22(2,7-4-8-30(25,26)27)6-3-5-21(9-10(23)24)31(28,29)13(19,20)11(14,15)12(16,17)18/h3-9H2,1-2H3,(H-,23,24,25,26,27)/p+1
InChIKey
FAQGNSRUIJUXAQ-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

515.0757 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.08298 194.1
[M+Na]+ 538.06492 197.7
[M-H]- 514.06842 201.9
[M+NH4]+ 533.10952 203.5
[M+K]+ 554.03886 198.9
[M+H-H2O]+ 498.07296 180.9
[M+HCOO]- 560.07390 210.0
[M+CH3COO]- 574.08955 229.3
[M+Na-2H]- 536.05037 187.1
[M]+ 515.07515 195.0
[M]- 515.07625 195.0
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.