PubChemLite - 1h-indene-1,3(2h)-dione, 2-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]- (C40H44O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C2C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C4C(=O)C5=CC=CC=C5C4=O)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C40H44O4/c1-37(2,3)25-17-21(18-26(35(25)43)38(4,5)6)29-30(31(29)32-33(41)23-15-13-14-16-24(23)34(32)42)22-19-27(39(7,8)9)36(44)28(20-22)40(10,11)12/h13-20H,1-12H3

InChIKey

ZTSYKAABROVZNW-UHFFFAOYSA-N

Compound name

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

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]+	589.33128	232.5
[M+Na]+	611.31322	240.2
[M-H]-	587.31672	245.7
[M+NH4]+	606.35782	235.4
[M+K]+	627.28716	233.2
[M+H-H2O]+	571.32126	227.1
[M+HCOO]-	633.32220	240.8
[M+CH3COO]-	647.33785	265.1
[M+Na-2H]-	609.29867	228.1
[M]+	588.32345	236.8
[M]-	588.32455	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.33128

232.5

[M+Na]+

611.31322

240.2

[M-H]-

587.31672

245.7

[M+NH4]+

606.35782

235.4

[M+K]+

627.28716

233.2

[M+H-H2O]+

571.32126

227.1

[M+HCOO]-

633.32220

240.8

[M+CH3COO]-

647.33785

265.1

[M+Na-2H]-

609.29867

228.1

[M]+

588.32345

236.8

[M]-

588.32455

236.8

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

1h-indene-1,3(2h)-dione, 2-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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