PubChemLite - 72494-14-5 (C33H42F8N2O4)

Structural Information

Molecular Formula

SMILES

CCCCC(C(=O)NC1=CC(=C(C=C1)NC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F)O)OC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)

InChIKey

YQTBVQGDWOBHRU-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide

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]+	683.30898	216.7
[M+Na]+	705.29092	227.3
[M-H]-	681.29442	225.4
[M+NH4]+	700.33552	227.0
[M+K]+	721.26486	230.0
[M+H-H2O]+	665.29896	240.3
[M+HCOO]-	727.29990	228.4
[M+CH3COO]-	741.31555	280.1
[M+Na-2H]-	703.27637	249.6
[M]+	682.30115	212.5
[M]-	682.30225	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.30898

216.7

[M+Na]+

705.29092

227.3

[M-H]-

681.29442

225.4

[M+NH4]+

700.33552

227.0

[M+K]+

721.26486

230.0

[M+H-H2O]+

665.29896

240.3

[M+HCOO]-

727.29990

228.4

[M+CH3COO]-

741.31555

280.1

[M+Na-2H]-

703.27637

249.6

[M]+

682.30115

212.5

[M]-

682.30225

212.5

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

72494-14-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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