CID 138395074

Dtxsid80897470

Structural Information

Molecular Formula
C29H17F26NO
SMILES
C1C[C@H](NC1)C(C2=CC=C(C=C2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C3=CC=C(C=C3)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C29H17F26NO/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)14-7-3-12(4-8-14)17(57,16-2-1-11-56-16)13-5-9-15(10-6-13)19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h3-10,16,56-57H,1-2,11H2/t16-/m0/s1
InChIKey
ICXAVRGKJJLQDO-INIZCTEOSA-N
Compound name
[(2S)-pyrrolidin-2-yl]-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

889.0895 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.09678 215.2
[M+Na]+ 912.07872 221.6
[M-H]- 888.08222 225.4
[M+NH4]+ 907.12332 225.7
[M+K]+ 928.05266 232.0
[M+H-H2O]+ 872.08676 202.7
[M+HCOO]- 934.08770 237.7
[M+CH3COO]- 948.10335 279.8
[M+Na-2H]- 910.06417 214.4
[M]+ 889.08895 213.4
[M]- 889.09005 213.4
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.