(1r,2r)-n,n'-bis(perfluorooctanoyl)-1,2-cyclohexanediamine (C22H12F30N2O2)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]([C@@H](C1)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H12F30N2O2/c23-9(24,11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)49)7(55)53-5-3-1-2-4-6(5)54-8(56)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(50,51)52/h5-6H,1-4H2,(H,53,55)(H,54,56)/t5-,6-/m1/s1

InChIKey

LLSBOJTWEURFBT-PHDIDXHHSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[(1R,2R)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)cyclohexyl]octanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	907.049276	225.2
[M+Na]+	929.031218	229.8
[M-H]-	905.034724	241.4
[M+NH4]+	924.075823	238.4
[M+K]+	945.005158	243.9
[M+H-H2O]+	889.039260	212.1
[M+HCOO]-	951.040201	239.4
[M+CH3COO]-	965.055851	282.2
[M+Na-2H]-	927.016666	226.7
[M]+	906.04145142	219.4
[M]-	906.04254858	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

907.049276

225.2

[M+Na]+

929.031218

229.8

[M-H]-

905.034724

241.4

[M+NH4]+

924.075823

238.4

[M+K]+

945.005158

243.9

[M+H-H2O]+

889.039260

212.1

[M+HCOO]-

951.040201

239.4

[M+CH3COO]-

965.055851

282.2

[M+Na-2H]-

927.016666

226.7

[M]+

906.04145142

219.4

[M]-

906.04254858

219.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(1r,2r)-n,n'-bis(perfluorooctanoyl)-1,2-cyclohexanediamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe