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]+ 1317.0723 292.5
[M+Na]+ 1339.0542 294.7
[M-H]- 1315.0577 311.7
[M+NH4]+ 1334.0988 308.9
[M+K]+ 1355.0282 310.1
[M+H-H2O]+ 1299.0623 279.9
[M+HCOO]- 1361.0632 298.9
[M+CH3COO]- 1375.0789 300.5
[M+Na-2H]- 1337.0397 291.4
[M]+ 1316.0645 292.1
[M]- 1316.0655 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.