PubChemLite - 125139-18-6 (C47H60N6O5)

Structural Information

Molecular Formula

SMILES

CCCCC(C(=O)NC1=CC(=O)C(=CC1=NC2=C(C=C(C=C2)N(CC)CCO)C)NC(=O)NC3=CC=C(C=C3)C#N)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C47H60N6O5/c1-10-14-15-43(58-42-23-18-33(46(6,7)11-2)27-36(42)47(8,9)12-3)44(56)51-39-29-41(55)40(52-45(57)49-34-19-16-32(30-48)17-20-34)28-38(39)50-37-22-21-35(26-31(37)5)53(13-4)24-25-54/h16-23,26-29,43,54H,10-15,24-25H2,1-9H3,(H,51,56)(H2,49,52,57)

InChIKey

JQNMFJZDXBHCBT-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxocyclohexa-1,4-dien-1-yl]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]+	789.46978	293.9
[M+Na]+	811.45172	299.3
[M+NH4]+	806.49632	290.7
[M+K]+	827.42566	290.1
[M-H]-	787.45522	292.7
[M+Na-2H]-	809.43717	301.6
[M]+	788.46195	293.1
[M]-	788.46305	293.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.46978

293.9

[M+Na]+

811.45172

299.3

[M+NH4]+

806.49632

290.7

[M+K]+

827.42566

290.1

[M-H]-

787.45522

292.7

[M+Na-2H]-

809.43717

301.6

[M]+

788.46195

293.1

[M]-

788.46305

293.1

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

125139-18-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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