CID 139594692

2-[3-(2-(perfluorooctyl)ethanesulfonyl)propanoylamino]-2-methylpropane-1-sulfonic acid

Structural Information

Molecular Formula
C17H18F17NO6S2
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H18F17NO6S2/c1-9(2,7-43(39,40)41)35-8(36)3-5-42(37,38)6-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H,35,36)(H,39,40,41)
InChIKey
DEONGGUSFBJEHM-UHFFFAOYSA-N
Compound name
2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyl)propanoylamino]-2-methylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

719.0304 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.03768 155.6
[M+Na]+ 742.01962 155.7
[M+NH4]+ 737.06422 155.8
[M+K]+ 757.99356 155.9
[M-H]- 718.02312 155.6
[M+Na-2H]- 740.00507 155.5
[M]+ 719.02985 155.7
[M]- 719.03095 155.7
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

No patent data available for this compound.