PubChemLite - [4-[(e)-[(3e)-2-oxo-3-[[4-[(e)-3-phenylprop-2-enoyl]oxyphenyl]methylene]cyclohexylidene]methyl]phenyl] (e)-3-phenylprop-2-enoate (C38H30O5)

Structural Information

Molecular Formula

SMILES

C1C/C(=C\C2=CC=C(C=C2)OC(=O)/C=C/C3=CC=CC=C3)/C(=O)/C(=C/C4=CC=C(C=C4)OC(=O)/C=C/C5=CC=CC=C5)/C1

InChI

InChI=1S/C38H30O5/c39-36(24-18-28-8-3-1-4-9-28)42-34-20-14-30(15-21-34)26-32-12-7-13-33(38(32)41)27-31-16-22-35(23-17-31)43-37(40)25-19-29-10-5-2-6-11-29/h1-6,8-11,14-27H,7,12-13H2/b24-18+,25-19+,32-26+,33-27+

InChIKey

VJNNIRPNLDZGOG-IUMQDXGESA-N

Compound name

[4-[(E)-[(3E)-2-oxo-3-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]cyclohexylidene]methyl]phenyl] (E)-3-phenylprop-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]+	567.21663	243.6
[M+Na]+	589.19857	244.1
[M-H]-	565.20207	255.9
[M+NH4]+	584.24317	244.6
[M+K]+	605.17251	235.6
[M+H-H2O]+	549.20661	228.8
[M+HCOO]-	611.20755	258.3
[M+CH3COO]-	625.22320	250.1
[M+Na-2H]-	587.18402	237.6
[M]+	566.20880	239.1
[M]-	566.20990	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21663

243.6

[M+Na]+

589.19857

244.1

[M-H]-

565.20207

255.9

[M+NH4]+

584.24317

244.6

[M+K]+

605.17251

235.6

[M+H-H2O]+

549.20661

228.8

[M+HCOO]-

611.20755

258.3

[M+CH3COO]-

625.22320

250.1

[M+Na-2H]-

587.18402

237.6

[M]+

566.20880

239.1

[M]-

566.20990

239.1

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

[4-[(e)-[(3e)-2-oxo-3-[[4-[(e)-3-phenylprop-2-enoyl]oxyphenyl]methylene]cyclohexylidene]methyl]phenyl] (e)-3-phenylprop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe