PubChemLite - Nsc632833 (C34H30O3)

Structural Information

Molecular Formula

SMILES

C1C/C(=C/C2=CC=C(C=C2)OCC3=CC=CC=C3)/C(=O)/C(=C\C4=CC=C(C=C4)OCC5=CC=CC=C5)/C1

InChI

InChI=1S/C34H30O3/c35-34-30(22-26-14-18-32(19-15-26)36-24-28-8-3-1-4-9-28)12-7-13-31(34)23-27-16-20-33(21-17-27)37-25-29-10-5-2-6-11-29/h1-6,8-11,14-23H,7,12-13,24-25H2/b30-22-,31-23-

InChIKey

CFPVWXYVGJLKGF-USBDYYCYSA-N

Compound name

(2Z,6Z)-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-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]+	487.22676	225.1
[M+Na]+	509.20870	227.4
[M-H]-	485.21220	238.0
[M+NH4]+	504.25330	230.0
[M+K]+	525.18264	218.7
[M+H-H2O]+	469.21674	210.8
[M+HCOO]-	531.21768	242.2
[M+CH3COO]-	545.23333	230.9
[M+Na-2H]-	507.19415	222.9
[M]+	486.21893	220.8
[M]-	486.22003	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.22676

225.1

[M+Na]+

509.20870

227.4

[M-H]-

485.21220

238.0

[M+NH4]+

504.25330

230.0

[M+K]+

525.18264

218.7

[M+H-H2O]+

469.21674

210.8

[M+HCOO]-

531.21768

242.2

[M+CH3COO]-

545.23333

230.9

[M+Na-2H]-

507.19415

222.9

[M]+

486.21893

220.8

[M]-

486.22003

220.8

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

Nsc632833

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe