PubChemLite - 861393-28-4 (C26H30N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3

InChI

InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)

InChIKey

PUHSRMSFDASMAE-UHFFFAOYSA-N

Compound name

N-[1-[[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

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]+	475.24523	224.5
[M+Na]+	497.22717	228.3
[M-H]-	473.23067	228.4
[M+NH4]+	492.27177	229.5
[M+K]+	513.20111	224.0
[M+H-H2O]+	457.23521	207.0
[M+HCOO]-	519.23615	240.5
[M+CH3COO]-	533.25180	255.0
[M+Na-2H]-	495.21262	225.8
[M]+	474.23740	220.6
[M]-	474.23850	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24523

224.5

[M+Na]+

497.22717

228.3

[M-H]-

473.23067

228.4

[M+NH4]+

492.27177

229.5

[M+K]+

513.20111

224.0

[M+H-H2O]+

457.23521

207.0

[M+HCOO]-

519.23615

240.5

[M+CH3COO]-

533.25180

255.0

[M+Na-2H]-

495.21262

225.8

[M]+

474.23740

220.6

[M]-

474.23850

220.6

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

861393-28-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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