PubChemLite - 103576-30-3 (C36H45ClN4O4)

Structural Information

Molecular Formula

SMILES

CCCCC(C(=O)NC1=CC(=C(C=C1)NC(=O)NC2=CC(=C(C=C2)Cl)C#N)O)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C36H45ClN4O4/c1-8-11-12-32(45-31-18-13-24(35(4,5)9-2)20-27(31)36(6,7)10-3)33(43)39-26-15-17-29(30(42)21-26)41-34(44)40-25-14-16-28(37)23(19-25)22-38/h13-21,32,42H,8-12H2,1-7H3,(H,39,43)(H2,40,41,44)

InChIKey

CHOPPMMJIORSTQ-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-chloro-3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]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]+	633.32018	267.4
[M+Na]+	655.30212	270.6
[M-H]-	631.30562	272.2
[M+NH4]+	650.34672	267.5
[M+K]+	671.27606	264.5
[M+H-H2O]+	615.31016	251.4
[M+HCOO]-	677.31110	274.5
[M+CH3COO]-	691.32675	277.8
[M+Na-2H]-	653.28757	261.2
[M]+	632.31235	266.9
[M]-	632.31345	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.32018

267.4

[M+Na]+

655.30212

270.6

[M-H]-

631.30562

272.2

[M+NH4]+

650.34672

267.5

[M+K]+

671.27606

264.5

[M+H-H2O]+

615.31016

251.4

[M+HCOO]-

677.31110

274.5

[M+CH3COO]-

691.32675

277.8

[M+Na-2H]-

653.28757

261.2

[M]+

632.31235

266.9

[M]-

632.31345

266.9

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

103576-30-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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