CID 44148143

1,3-benzenedicarboxamide, n3-(2-(((heptadecafluorooctyl)sulfonyl)methylamino)ethyl)-n1-(2-(((heptadecafluorooctyl)sulfonyl)propylamino)ethyl)-4-methyl-

Structural Information

Molecular Formula
C33H26F34N4O6S2
SMILES
CCCN(CCNC(=O)C1=CC(=C(C=C1)C)C(=O)NCCN(C)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(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/C33H26F34N4O6S2/c1-4-9-71(79(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63)11-8-68-16(72)14-6-5-13(2)15(12-14)17(73)69-7-10-70(3)78(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60/h5-6,12H,4,7-11H2,1-3H3,(H,68,72)(H,69,73)
InChIKey
TZGYROAPHGJQIG-UHFFFAOYSA-N
Compound name
3-N-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethyl]-1-N-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl]-4-methylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1284.0751 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1285.082376 289.3
[M+Na]+ 1307.064318 291.9
[M-H]- 1283.067824 308.0
[M+NH4]+ 1302.108923 305.1
[M+K]+ 1323.038258 307.4
[M+H-H2O]+ 1267.072360 276.5
[M+HCOO]- 1329.073301 296.0
[M+CH3COO]- 1343.088951 299.8
[M+Na-2H]- 1305.049766 288.5
[M]+ 1284.07455142 287.8
[M]- 1284.07564858 287.8
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.