PubChemLite - Schembl2833983 (C40H58O3)

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/C2C(CC(CC2(C)O)O)(C)C)/C)/C

InChI

InChI=1S/C40H58O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-24,34-35,37,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

SKUYMQDJUIKEAR-DKLMTRRASA-N

Compound name

6-[(1E,3E,5E,7E,9E,11E,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]-1,5,5-trimethylcyclohexane-1,3-diol

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]+	587.44588	240.1
[M+Na]+	609.42782	240.0
[M-H]-	585.43132	239.0
[M+NH4]+	604.47242	248.2
[M+K]+	625.40176	230.0
[M+H-H2O]+	569.43586	236.5
[M+HCOO]-	631.43680	242.6
[M+CH3COO]-	645.45245	256.9
[M+Na-2H]-	607.41327	226.5
[M]+	586.43805	234.6
[M]-	586.43915	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.44588

240.1

[M+Na]+

609.42782

240.0

[M-H]-

585.43132

239.0

[M+NH4]+

604.47242

248.2

[M+K]+

625.40176

230.0

[M+H-H2O]+

569.43586

236.5

[M+HCOO]-

631.43680

242.6

[M+CH3COO]-

645.45245

256.9

[M+Na-2H]-

607.41327

226.5

[M]+

586.43805

234.6

[M]-

586.43915

234.6

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

Schembl2833983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe