PubChemLite - Chinensen e (C30H44O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C30H44O4/c1-7-34-29(32)21-27-20-28(31)19-26(30(27)33)18-17-25(6)16-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15,17,19-20,31,33H,7-10,12,14,16,18,21H2,1-6H3/b23-13+,24-15+,25-17+

InChIKey

MGVSDMDTFSABJY-HBKYZHKXSA-N

Compound name

ethyl 2-[2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl]acetate

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]+	469.33125	223.6
[M+Na]+	491.31319	224.2
[M-H]-	467.31669	222.1
[M+NH4]+	486.35779	230.7
[M+K]+	507.28713	217.8
[M+H-H2O]+	451.32123	216.0
[M+HCOO]-	513.32217	235.0
[M+CH3COO]-	527.33782	237.5
[M+Na-2H]-	489.29864	212.0
[M]+	468.32342	227.3
[M]-	468.32452	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

223.6

[M+Na]+

491.31319

224.2

[M-H]-

467.31669

222.1

[M+NH4]+

486.35779

230.7

[M+K]+

507.28713

217.8

[M+H-H2O]+

451.32123

216.0

[M+HCOO]-

513.32217

235.0

[M+CH3COO]-

527.33782

237.5

[M+Na-2H]-

489.29864

212.0

[M]+

468.32342

227.3

[M]-

468.32452

227.3

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

Chinensen e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe