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]+ 1285.0824 289.3
[M+Na]+ 1307.0643 291.9
[M-H]- 1283.0678 308.0
[M+NH4]+ 1302.1089 305.1
[M+K]+ 1323.0383 307.4
[M+H-H2O]+ 1267.0724 276.5
[M+HCOO]- 1329.0733 296.0
[M+CH3COO]- 1343.0890 299.8
[M+Na-2H]- 1305.0498 288.5
[M]+ 1284.0746 287.8
[M]- 1284.0756 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.