Beta-doradecin (C40H52O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15-,29-16+,30-19+,31-20-

InChIKey

GFRPPAKBDXYCAE-YMDWAWDZSA-N

Compound name

6-hydroxy-3-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-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]+	581.398936	238.0
[M+Na]+	603.380878	240.3
[M-H]-	579.384384	239.3
[M+NH4]+	598.425483	245.2
[M+K]+	619.354818	229.5
[M+H-H2O]+	563.388920	232.8
[M+HCOO]-	625.389861	245.0
[M+CH3COO]-	639.405511	259.4
[M+Na-2H]-	601.366326	224.3
[M]+	580.39111142	236.3
[M]-	580.39220858	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.398936

238.0

[M+Na]+

603.380878

240.3

[M-H]-

579.384384

239.3

[M+NH4]+

598.425483

245.2

[M+K]+

619.354818

229.5

[M+H-H2O]+

563.388920

232.8

[M+HCOO]-

625.389861

245.0

[M+CH3COO]-

639.405511

259.4

[M+Na-2H]-

601.366326

224.3

[M]+

580.39111142

236.3

[M]-

580.39220858

236.3

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

Beta-doradecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe