PubChemLite - N-[5-(2-chloro-1,1,2-trifluoroethoxy)-2-hydroxy-4-{2-[3-(pentadecyloxy)phenoxy]butanamido}phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide (C37H47ClF10N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCOC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2OC(C(F)Cl)(F)F)NC(=O)C(C(C(F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C37H47ClF10N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-54-24-18-17-19-25(21-24)55-29(4-2)31(52)49-27-22-28(51)26(23-30(27)56-35(42,43)32(38)39)50-33(53)34(40,41)36(44,45)37(46,47)48/h17-19,21-23,29,32,51H,3-16,20H2,1-2H3,(H,49,52)(H,50,53)

InChIKey

YTOFLHPVWVZTSR-UHFFFAOYSA-N

Compound name

N-[5-(2-chloro-1,1,2-trifluoroethoxy)-2-hydroxy-4-[2-(3-pentadecoxyphenoxy)butanoylamino]phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

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]+	841.30358	241.2
[M+Na]+	863.28552	250.4
[M-H]-	839.28902	247.7
[M+NH4]+	858.33012	252.1
[M+K]+	879.25946	254.5
[M+H-H2O]+	823.29356	236.6
[M+HCOO]-	885.29450	250.1
[M+CH3COO]-	899.31015	299.9
[M+Na-2H]-	861.27097	230.8
[M]+	840.29575	236.3
[M]-	840.29685	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.30358

241.2

[M+Na]+

863.28552

250.4

[M-H]-

839.28902

247.7

[M+NH4]+

858.33012

252.1

[M+K]+

879.25946

254.5

[M+H-H2O]+

823.29356

236.6

[M+HCOO]-

885.29450

250.1

[M+CH3COO]-

899.31015

299.9

[M+Na-2H]-

861.27097

230.8

[M]+

840.29575

236.3

[M]-

840.29685

236.3

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

N-[5-(2-chloro-1,1,2-trifluoroethoxy)-2-hydroxy-4-{2-[3-(pentadecyloxy)phenoxy]butanamido}phenyl]-2,2,3,3,4,4,4-heptafluorobutanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe