Schembl1463087 (C25H30O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C(=C\C=C\C(=O)OC)\C)/C=C\C=C(/C)\C=C/C=C(/C)\C=C/C(=O)O

InChI

InChI=1S/C25H30O4/c1-20(12-7-13-22(3)16-9-17-25(28)29-5)10-6-11-21(2)14-8-15-23(4)18-19-24(26)27/h6-19H,1-5H3,(H,26,27)/b10-6-,13-7+,14-8-,17-9+,19-18-,20-12+,21-11+,22-16+,23-15-

InChIKey

PETQSXXQDKKRJS-OWLMNNLMSA-N

Compound name

(2Z,4Z,6Z,8E,10Z,12E,14E,16E,18E)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

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]+	395.221696	199.6
[M+Na]+	417.203638	209.8
[M-H]-	393.207144	197.1
[M+NH4]+	412.248243	205.6
[M+K]+	433.177578	193.7
[M+H-H2O]+	377.211680	193.6
[M+HCOO]-	439.212621	202.8
[M+CH3COO]-	453.228271	218.5
[M+Na-2H]-	415.189086	189.8
[M]+	394.21387142	194.9
[M]-	394.21496858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.221696

199.6

[M+Na]+

417.203638

209.8

[M-H]-

393.207144

197.1

[M+NH4]+

412.248243

205.6

[M+K]+

433.177578

193.7

[M+H-H2O]+

377.211680

193.6

[M+HCOO]-

439.212621

202.8

[M+CH3COO]-

453.228271

218.5

[M+Na-2H]-

415.189086

189.8

[M]+

394.21387142

194.9

[M]-

394.21496858

194.9

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

Schembl1463087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe