72928-45-1 (C32H41NO2)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=CC1=CC=CC=C1)C=NC2=CC=CC=C2C(=O)OC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C32H41NO2/c1-6-8-9-11-20-28(24-27-18-12-10-13-19-27)25-33-30-22-15-14-21-29(30)31(34)35-32(5,7-2)23-16-17-26(3)4/h7,10,12-15,17-19,21-22,24-25H,2,6,8-9,11,16,20,23H2,1,3-5H3

InChIKey

FFYKJGASIBFVHC-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-1,6-dien-3-yl 2-(2-benzylideneoctylideneamino)benzoate

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]+	472.320996	226.0
[M+Na]+	494.302938	226.3
[M-H]-	470.306444	231.1
[M+NH4]+	489.347543	233.7
[M+K]+	510.276878	219.4
[M+H-H2O]+	454.310980	215.6
[M+HCOO]-	516.311921	243.5
[M+CH3COO]-	530.327571	244.2
[M+Na-2H]-	492.288386	221.9
[M]+	471.31317142	229.5
[M]-	471.31426858	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.320996

226.0

[M+Na]+

494.302938

226.3

[M-H]-

470.306444

231.1

[M+NH4]+

489.347543

233.7

[M+K]+

510.276878

219.4

[M+H-H2O]+

454.310980

215.6

[M+HCOO]-

516.311921

243.5

[M+CH3COO]-

530.327571

244.2

[M+Na-2H]-

492.288386

221.9

[M]+

471.31317142

229.5

[M]-

471.31426858

229.5

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

72928-45-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe