Dtxsid501347228 (C18H19F17N2O4)

Structural Information

Molecular Formula

SMILES

C(CCCNC(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCNC(=O)O

InChI

InChI=1S/C18H19F17N2O4/c19-11(20,5-8-41-10(40)37-7-4-2-1-3-6-36-9(38)39)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h36H,1-8H2,(H,37,40)(H,38,39)

InChIKey

OCLLMMOKWUGIAX-UHFFFAOYSA-N

Compound name

6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)hexylcarbamic acid

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]+	651.114636	195.7
[M+Na]+	673.096578	201.4
[M-H]-	649.100084	207.6
[M+NH4]+	668.141183	205.6
[M+K]+	689.070518	210.2
[M+H-H2O]+	633.104620	183.3
[M+HCOO]-	695.105561	206.6
[M+CH3COO]-	709.121211	261.1
[M+Na-2H]-	671.082026	191.7
[M]+	650.10681142	189.1
[M]-	650.10790858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.114636

195.7

[M+Na]+

673.096578

201.4

[M-H]-

649.100084

207.6

[M+NH4]+

668.141183

205.6

[M+K]+

689.070518

210.2

[M+H-H2O]+

633.104620

183.3

[M+HCOO]-

695.105561

206.6

[M+CH3COO]-

709.121211

261.1

[M+Na-2H]-

671.082026

191.7

[M]+

650.10681142

189.1

[M]-

650.10790858

189.1

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

Dtxsid501347228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe