PubChemLite - Soppiline c anion (C24H32O4)

Structural Information

Molecular Formula

SMILES

C/C=C(/CCCCCCC/C=C\C=C\C=C/CC1=CC(=CC(=C1)O)O)\C(=O)O

InChI

InChI=1S/C24H32O4/c1-2-21(24(27)28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(25)19-23(26)18-20/h2-3,5,7,9,11,13,17-19,25-26H,4,6,8,10,12,14-16H2,1H3,(H,27,28)/b5-3-,9-7+,13-11-,21-2-

InChIKey

KNXPXXWZSYPYFN-VQJZLJOXSA-N

Compound name

(2Z,10Z,12E,14Z)-16-(3,5-dihydroxyphenyl)-2-ethylidenehexadeca-10,12,14-trienoic 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]+	385.23735	199.1
[M+Na]+	407.21929	201.6
[M-H]-	383.22279	196.7
[M+NH4]+	402.26389	208.8
[M+K]+	423.19323	193.7
[M+H-H2O]+	367.22733	191.8
[M+HCOO]-	429.22827	214.0
[M+CH3COO]-	443.24392	214.4
[M+Na-2H]-	405.20474	194.2
[M]+	384.22952	200.2
[M]-	384.23062	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

199.1

[M+Na]+

407.21929

201.6

[M-H]-

383.22279

196.7

[M+NH4]+

402.26389

208.8

[M+K]+

423.19323

193.7

[M+H-H2O]+

367.22733

191.8

[M+HCOO]-

429.22827

214.0

[M+CH3COO]-

443.24392

214.4

[M+Na-2H]-

405.20474

194.2

[M]+

384.22952

200.2

[M]-

384.23062

200.2

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

Soppiline c anion

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe