CID 165368042

Dtxsid20882800

Structural Information

Molecular Formula
C33H26F34N4O8S2
SMILES
CC1=C(C=C(C=C1)NC(=O)OCCNCS(=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)NC(=O)OCCNCCCS(=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/c1-13-3-4-14(70-16(72)78-9-7-69-12-81(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)11-15(13)71-17(73)79-8-6-68-5-2-10-80(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/h3-4,11,68-69H,2,5-10,12H2,1H3,(H,70,72)(H,71,73)
InChIKey
NGYIEYPBDASQSD-UHFFFAOYSA-N
Compound name
2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propylamino]ethyl N-[5-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylmethylamino)ethoxycarbonylamino]-2-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1316.065 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1317.072276 278.6
[M+Na]+ 1339.054218 279.5
[M-H]- 1315.057724 296.0
[M+NH4]+ 1334.098823 292.1
[M+K]+ 1355.028158 294.8
[M+H-H2O]+ 1299.062260 264.6
[M+HCOO]- 1361.063201 286.2
[M+CH3COO]- 1375.078851 299.3
[M+Na-2H]- 1337.039666 277.5
[M]+ 1316.06445142 277.3
[M]- 1316.06554858 277.3
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.