CID 101675000

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl n-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethoxycarbonylamino]-4-methylphenyl]carbamate

Structural Information

Molecular Formula
C33H26F34N4O8S2
SMILES
CCCN(CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCN(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/C33H26F34N4O8S2/c1-4-7-71(81(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)9-11-79-16(72)68-14-6-5-13(2)15(12-14)69-17(73)78-10-8-70(3)80(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
FTIVHTWWUSVAQK-UHFFFAOYSA-N
Compound name
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl N-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethoxycarbonylamino]-4-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1316.065 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1317.072276 292.5
[M+Na]+ 1339.054218 294.7
[M-H]- 1315.057724 311.7
[M+NH4]+ 1334.098823 308.9
[M+K]+ 1355.028158 310.1
[M+H-H2O]+ 1299.062260 279.9
[M+HCOO]- 1361.063201 298.9
[M+CH3COO]- 1375.078851 300.5
[M+Na-2H]- 1337.039666 291.4
[M]+ 1316.06445142 292.1
[M]- 1316.06554858 292.1
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.