PubChemLite - 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]+	581.39894	248.9
[M+Na]+	603.38088	255.9
[M+NH4]+	598.42548	241.3
[M+K]+	619.35482	244.2
[M-H]-	579.38438	247.7
[M+Na-2H]-	601.36633	248.8
[M]+	580.39111	249.3
[M]-	580.39221	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.39894

248.9

[M+Na]+

603.38088

255.9

[M+NH4]+

598.42548

241.3

[M+K]+

619.35482

244.2

[M-H]-

579.38438

247.7

[M+Na-2H]-

601.36633

248.8

[M]+

580.39111

249.3

[M]-

580.39221

249.3

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