PubChemLite - Nsc693448 (C36H30O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=C\3/C(=O)/C(=C/C4=CC=C(C=C4)OC(=O)C5=CC=C(C=C5)C)/CCC3

InChI

InChI=1S/C36H30O5/c1-24-6-14-28(15-7-24)35(38)40-32-18-10-26(11-19-32)22-30-4-3-5-31(34(30)37)23-27-12-20-33(21-13-27)41-36(39)29-16-8-25(2)9-17-29/h6-23H,3-5H2,1-2H3/b30-22+,31-23+

InChIKey

MVHGRYHVRSESNA-WECXDZCISA-N

Compound name

[4-[(E)-[(3E)-3-[[4-(4-methylbenzoyl)oxyphenyl]methylidene]-2-oxocyclohexylidene]methyl]phenyl] 4-methylbenzoate

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]+	543.21663	236.6
[M+Na]+	565.19857	239.2
[M-H]-	541.20207	250.2
[M+NH4]+	560.24317	239.3
[M+K]+	581.17251	232.5
[M+H-H2O]+	525.20661	222.4
[M+HCOO]-	587.20755	251.7
[M+CH3COO]-	601.22320	249.5
[M+Na-2H]-	563.18402	230.4
[M]+	542.20880	234.1
[M]-	542.20990	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.21663

236.6

[M+Na]+

565.19857

239.2

[M-H]-

541.20207

250.2

[M+NH4]+

560.24317

239.3

[M+K]+

581.17251

232.5

[M+H-H2O]+

525.20661

222.4

[M+HCOO]-

587.20755

251.7

[M+CH3COO]-

601.22320

249.5

[M+Na-2H]-

563.18402

230.4

[M]+

542.20880

234.1

[M]-

542.20990

234.1

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

Nsc693448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe