PubChemLite - 63165-90-2 (C36H45NO4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=C1C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C1=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C#N

InChI

InChI=1S/C36H45NO4/c1-14-41-32(40)22(19-37)29-27(20-15-23(33(2,3)4)30(38)24(16-20)34(5,6)7)28(29)21-17-25(35(8,9)10)31(39)26(18-21)36(11,12)13/h15-18H,14H2,1-13H3

InChIKey

IWYGJMCZNICZCX-UHFFFAOYSA-N

Compound name

ethyl 2-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-2-cyanoacetate

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]+	556.34212	224.7
[M+Na]+	578.32406	234.2
[M+NH4]+	573.36866	224.9
[M+K]+	594.29800	228.8
[M-H]-	554.32756	224.5
[M+Na-2H]-	576.30951	226.2
[M]+	555.33429	226.2
[M]-	555.33539	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.34212

224.7

[M+Na]+

578.32406

234.2

[M+NH4]+

573.36866

224.9

[M+K]+

594.29800

228.8

[M-H]-

554.32756

224.5

[M+Na-2H]-

576.30951

226.2

[M]+

555.33429

226.2

[M]-

555.33539

226.2

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

63165-90-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe