PubChemLite - Schembl9615821 (C34H38ClF5N2O4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OC(C(C)C)C(=O)NC2=CC(=C(C=C2Cl)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)O)C(C)(C)CC

InChI

InChI=1S/C34H38ClF5N2O4/c1-9-33(5,6)17-11-12-23(18(13-17)34(7,8)10-2)46-30(16(3)4)32(45)41-20-15-22(43)21(14-19(20)35)42-31(44)24-25(36)27(38)29(40)28(39)26(24)37/h11-16,30,43H,9-10H2,1-8H3,(H,41,45)(H,42,44)

InChIKey

SFEWGDLUTMRKQY-UHFFFAOYSA-N

Compound name

N-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-methylbutanoyl]amino]-5-chloro-2-hydroxyphenyl]-2,3,4,5,6-pentafluorobenzamide

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]+	669.25128	258.0
[M+Na]+	691.23322	264.2
[M-H]-	667.23672	260.3
[M+NH4]+	686.27782	258.6
[M+K]+	707.20716	258.4
[M+H-H2O]+	651.24126	245.3
[M+HCOO]-	713.24220	261.6
[M+CH3COO]-	727.25785	282.5
[M+Na-2H]-	689.21867	247.3
[M]+	668.24345	260.1
[M]-	668.24455	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.25128

258.0

[M+Na]+

691.23322

264.2

[M-H]-

667.23672

260.3

[M+NH4]+

686.27782

258.6

[M+K]+

707.20716

258.4

[M+H-H2O]+

651.24126

245.3

[M+HCOO]-

713.24220

261.6

[M+CH3COO]-

727.25785

282.5

[M+Na-2H]-

689.21867

247.3

[M]+

668.24345

260.1

[M]-

668.24455

260.1

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

Schembl9615821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe