PubChemLite - 9(10h)-anthracenone, 10-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]- (C45H48O3)

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=C4C5=CC=CC=C5C(=O)C6=CC=CC=C64)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C45H48O3/c1-42(2,3)31-21-25(22-32(40(31)47)43(4,5)6)35-36(26-23-33(44(7,8)9)41(48)34(24-26)45(10,11)12)38(35)37-27-17-13-15-19-29(27)39(46)30-20-16-14-18-28(30)37/h13-24H,1-12H3

InChIKey

OAVHGANHJQSESM-UHFFFAOYSA-N

Compound name

10-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]anthracen-9-one

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]+	637.36763	251.2
[M+Na]+	659.34957	257.3
[M-H]-	635.35307	263.3
[M+NH4]+	654.39417	250.6
[M+K]+	675.32351	250.4
[M+H-H2O]+	619.35761	241.4
[M+HCOO]-	681.35855	255.9
[M+CH3COO]-	695.37420	275.2
[M+Na-2H]-	657.33502	247.7
[M]+	636.35980	253.2
[M]-	636.36090	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.36763

251.2

[M+Na]+

659.34957

257.3

[M-H]-

635.35307

263.3

[M+NH4]+

654.39417

250.6

[M+K]+

675.32351

250.4

[M+H-H2O]+

619.35761

241.4

[M+HCOO]-

681.35855

255.9

[M+CH3COO]-

695.37420

275.2

[M+Na-2H]-

657.33502

247.7

[M]+

636.35980

253.2

[M]-

636.36090

253.2

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

9(10h)-anthracenone, 10-[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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