PubChemLite - Schembl2854927 (C40H58O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+

InChIKey

ZAYHYNGKERKFHJ-ZRVUQIMUSA-N

Compound name

4-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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]+	571.45094	241.6
[M+Na]+	593.43288	241.6
[M-H]-	569.43638	242.0
[M+NH4]+	588.47748	249.1
[M+K]+	609.40682	231.2
[M+H-H2O]+	553.44092	236.1
[M+HCOO]-	615.44186	246.6
[M+CH3COO]-	629.45751	258.3
[M+Na-2H]-	591.41833	227.0
[M]+	570.44311	238.0
[M]-	570.44421	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.45094

241.6

[M+Na]+

593.43288

241.6

[M-H]-

569.43638

242.0

[M+NH4]+

588.47748

249.1

[M+K]+

609.40682

231.2

[M+H-H2O]+

553.44092

236.1

[M+HCOO]-

615.44186

246.6

[M+CH3COO]-

629.45751

258.3

[M+Na-2H]-

591.41833

227.0

[M]+

570.44311

238.0

[M]-

570.44421

238.0

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

Schembl2854927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe