PubChemLite - 94006-34-5 (C36H46N4O5)

Structural Information

Molecular Formula

SMILES

CCCCC(C(=O)NC1=CC(=C(C=C1O)NC(=O)NC2=CC=C(C=C2)C#N)O)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C36H46N4O5/c1-8-11-12-32(45-31-18-15-24(35(4,5)9-2)19-26(31)36(6,7)10-3)33(43)39-27-20-30(42)28(21-29(27)41)40-34(44)38-25-16-13-23(22-37)14-17-25/h13-21,32,41-42H,8-12H2,1-7H3,(H,39,43)(H2,38,40,44)

InChIKey

KYAFNVWMCCXQQZ-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2,5-dihydroxyphenyl]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]+	615.35408	263.6
[M+Na]+	637.33602	264.9
[M-H]-	613.33952	267.1
[M+NH4]+	632.38062	262.6
[M+K]+	653.30996	261.0
[M+H-H2O]+	597.34406	246.9
[M+HCOO]-	659.34500	273.1
[M+CH3COO]-	673.36065	275.4
[M+Na-2H]-	635.32147	257.6
[M]+	614.34625	260.1
[M]-	614.34735	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.35408

263.6

[M+Na]+

637.33602

264.9

[M-H]-

613.33952

267.1

[M+NH4]+

632.38062

262.6

[M+K]+

653.30996

261.0

[M+H-H2O]+

597.34406

246.9

[M+HCOO]-

659.34500

273.1

[M+CH3COO]-

673.36065

275.4

[M+Na-2H]-

635.32147

257.6

[M]+

614.34625

260.1

[M]-

614.34735

260.1

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

94006-34-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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