PubChemLite - Brn 0768847 (C30H36N2O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C\CC/C(=C/CC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)/C)/C)C

InChI

InChI=1S/C30H36N2O2/c1-23(2)13-11-14-24(3)15-12-16-25(4)21-22-28-29(33)31(26-17-7-5-8-18-26)32(30(28)34)27-19-9-6-10-20-27/h5-10,13,15,17-21,28H,11-12,14,16,22H2,1-4H3/b24-15-,25-21+

InChIKey

VEVLYFYWDZDBBM-KUARZCDDSA-N

Compound name

1,2-diphenyl-4-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrazolidine-3,5-dione

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]+	457.28496	218.8
[M+Na]+	479.26690	221.6
[M-H]-	455.27040	224.3
[M+NH4]+	474.31150	226.0
[M+K]+	495.24084	213.5
[M+H-H2O]+	439.27494	207.8
[M+HCOO]-	501.27588	232.6
[M+CH3COO]-	515.29153	236.6
[M+Na-2H]-	477.25235	209.9
[M]+	456.27713	218.4
[M]-	456.27823	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.28496

218.8

[M+Na]+

479.26690

221.6

[M-H]-

455.27040

224.3

[M+NH4]+

474.31150

226.0

[M+K]+

495.24084

213.5

[M+H-H2O]+

439.27494

207.8

[M+HCOO]-

501.27588

232.6

[M+CH3COO]-

515.29153

236.6

[M+Na-2H]-

477.25235

209.9

[M]+

456.27713

218.4

[M]-

456.27823

218.4

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

Brn 0768847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe