PubChemLite - Schembl2840467 (C39H46O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C=C(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=O)C2(C)C)C)/C)/C

InChI

InChI=1S/C39H46O4/c1-26(17-13-19-28(3)21-23-32-30(5)35(41)34(40)25-38(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(42)37(43)39(33,9)10/h11-25,40H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+

InChIKey

JSJFLZFGUBPHPU-PONOSZKISA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclopent-3-ene-1,2-dione

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]+	579.34688	230.9
[M+Na]+	601.32882	236.0
[M-H]-	577.33232	234.8
[M+NH4]+	596.37342	240.9
[M+K]+	617.30276	225.3
[M+H-H2O]+	561.33686	227.3
[M+HCOO]-	623.33780	242.6
[M+CH3COO]-	637.35345	259.8
[M+Na-2H]-	599.31427	217.4
[M]+	578.33905	233.3
[M]-	578.34015	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.34688

230.9

[M+Na]+

601.32882

236.0

[M-H]-

577.33232

234.8

[M+NH4]+

596.37342

240.9

[M+K]+

617.30276

225.3

[M+H-H2O]+

561.33686

227.3

[M+HCOO]-

623.33780

242.6

[M+CH3COO]-

637.35345

259.8

[M+Na-2H]-

599.31427

217.4

[M]+

578.33905

233.3

[M]-

578.34015

233.3

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

Schembl2840467

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe