PubChemLite - Schembl29884515 (C33H46O6)

Structural Information

Molecular Formula

SMILES

CC/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)CC1=CC(=O)OC1)O)/C)/C=C/C2C(C=CC(=O)O2)C

InChI

InChI=1S/C33H46O6/c1-8-27(13-14-29-23(4)12-15-30(34)39-29)17-22(3)11-9-10-21(2)16-24(5)32(36)26(7)33(37)25(6)18-28-19-31(35)38-20-28/h9-10,12-17,19,22-26,29,33,37H,8,11,18,20H2,1-7H3/b10-9+,14-13+,21-16+,27-17-

InChIKey

HZCRXOGYVSHULE-BGEGCSDWSA-N

Compound name

2-[(1E,3Z,7E,9E)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxo-16-(5-oxo-2H-furan-3-yl)hexadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-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]+	539.33675	240.2
[M+Na]+	561.31869	237.9
[M-H]-	537.32219	243.8
[M+NH4]+	556.36329	243.1
[M+K]+	577.29263	235.4
[M+H-H2O]+	521.32673	233.5
[M+HCOO]-	583.32767	246.0
[M+CH3COO]-	597.34332	252.6
[M+Na-2H]-	559.30414	224.3
[M]+	538.32892	241.7
[M]-	538.33002	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.33675

240.2

[M+Na]+

561.31869

237.9

[M-H]-

537.32219

243.8

[M+NH4]+

556.36329

243.1

[M+K]+

577.29263

235.4

[M+H-H2O]+

521.32673

233.5

[M+HCOO]-

583.32767

246.0

[M+CH3COO]-

597.34332

252.6

[M+Na-2H]-

559.30414

224.3

[M]+

538.32892

241.7

[M]-

538.33002

241.7

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

Schembl29884515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe