CID 11434727

(2s)-2-pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol

Structural Information

Molecular Formula
C33H17F34NO
SMILES
C1C[C@H](NC1)C(C2=CC=C(C=C2)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)(C3=CC=C(C=C3)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)O
InChI
InChI=1S/C33H17F34NO/c34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)14-7-3-12(4-8-14)17(69,16-2-1-11-68-16)13-5-9-15(10-6-13)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67/h3-10,16,68-69H,1-2,11H2/t16-/m0/s1
InChIKey
CPDFVKCJQDBKJK-INIZCTEOSA-N
Compound name
bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1089.0768 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1090.0841 246.1
[M+Na]+ 1112.0660 250.0
[M-H]- 1088.0695 258.0
[M+NH4]+ 1107.1106 256.9
[M+K]+ 1128.0400 262.8
[M+H-H2O]+ 1072.0741 233.8
[M+HCOO]- 1134.0750 263.5
[M+CH3COO]- 1148.0907 286.5
[M+Na-2H]- 1110.0515 247.1
[M]+ 1089.0763 242.7
[M]- 1089.0773 242.7
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.