PubChemLite - Nsc693445 (C40H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H34O5/c1-28-6-10-30(11-7-28)18-24-38(41)44-36-20-14-32(15-21-36)26-34-4-3-5-35(40(34)43)27-33-16-22-37(23-17-33)45-39(42)25-19-31-12-8-29(2)9-13-31/h6-27H,3-5H2,1-2H3/b24-18+,25-19+,34-26+,35-27+

InChIKey

DKTQCGKBPLGSGL-DLJMWIJBSA-N

Compound name

[4-[(E)-[(3E)-3-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(4-methylphenyl)prop-2-enoate

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]+	595.24788	251.8
[M+Na]+	617.22982	253.1
[M-H]-	593.23332	264.5
[M+NH4]+	612.27442	252.2
[M+K]+	633.20376	244.6
[M+H-H2O]+	577.23786	236.9
[M+HCOO]-	639.23880	265.7
[M+CH3COO]-	653.25445	258.3
[M+Na-2H]-	615.21527	243.5
[M]+	594.24005	248.8
[M]-	594.24115	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.24788

251.8

[M+Na]+

617.22982

253.1

[M-H]-

593.23332

264.5

[M+NH4]+

612.27442

252.2

[M+K]+

633.20376

244.6

[M+H-H2O]+

577.23786

236.9

[M+HCOO]-

639.23880

265.7

[M+CH3COO]-

653.25445

258.3

[M+Na-2H]-

615.21527

243.5

[M]+

594.24005

248.8

[M]-

594.24115

248.8

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

Nsc693445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe