PubChemLite - Verapyrone b aglycone (C28H44O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)C/C(=C\C(C)/C=C(\C)/C=C/C(C(C)(C)C1=CC(=CC(=O)O1)O)O)/C

InChI

InChI=1S/C28H44O4/c1-8-9-10-11-12-20(2)15-22(4)17-23(5)16-21(3)13-14-25(30)28(6,7)26-18-24(29)19-27(31)32-26/h13-14,16-20,23,25,29-30H,8-12,15H2,1-7H3/b14-13+,21-16+,22-17-

InChIKey

MHNCAPXMOOQZBQ-OHISNFDJSA-N

Compound name

4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]pyran-2-one

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]+	445.33125	216.6
[M+Na]+	467.31319	217.4
[M-H]-	443.31669	216.1
[M+NH4]+	462.35779	223.3
[M+K]+	483.28713	213.3
[M+H-H2O]+	427.32123	209.6
[M+HCOO]-	489.32217	226.1
[M+CH3COO]-	503.33782	233.2
[M+Na-2H]-	465.29864	208.8
[M]+	444.32342	220.2
[M]-	444.32452	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.33125

216.6

[M+Na]+

467.31319

217.4

[M-H]-

443.31669

216.1

[M+NH4]+

462.35779

223.3

[M+K]+

483.28713

213.3

[M+H-H2O]+

427.32123

209.6

[M+HCOO]-

489.32217

226.1

[M+CH3COO]-

503.33782

233.2

[M+Na-2H]-

465.29864

208.8

[M]+

444.32342

220.2

[M]-

444.32452

220.2

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

Verapyrone b aglycone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe