Nsc687145 (C31H48O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1OC)OC)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C31H48O4/c1-22(2)14-11-15-23(3)16-12-17-24(4)18-13-19-25(5)20-21-27-26(6)28(32-7)30(34-9)31(35-10)29(27)33-8/h14,16,18,20H,11-13,15,17,19,21H2,1-10H3/b23-16+,24-18+,25-20+

InChIKey

XCLJKAVPZDYTBX-BLFWJMSPSA-N

Compound name

1,2,3,4-tetramethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene

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]+	485.362536	226.2
[M+Na]+	507.344478	229.0
[M-H]-	483.347984	227.9
[M+NH4]+	502.389083	228.4
[M+K]+	523.318418	224.2
[M+H-H2O]+	467.352520	218.2
[M+HCOO]-	529.353461	241.0
[M+CH3COO]-	543.369111	248.1
[M+Na-2H]-	505.329926	215.2
[M]+	484.35471142	236.3
[M]-	484.35580858	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.362536

226.2

[M+Na]+

507.344478

229.0

[M-H]-

483.347984

227.9

[M+NH4]+

502.389083

228.4

[M+K]+

523.318418

224.2

[M+H-H2O]+

467.352520

218.2

[M+HCOO]-

529.353461

241.0

[M+CH3COO]-

543.369111

248.1

[M+Na-2H]-

505.329926

215.2

[M]+

484.35471142

236.3

[M]-

484.35580858

236.3

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

Nsc687145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe