PubChemLite - Schembl21148957 (C36H60O3)

Structural Information

Molecular Formula

SMILES

CC/C=C/C(C)(O)OCC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C

InChI

InChI=1S/C36H60O3/c1-10-11-17-36(9,38)39-23-33(6)27-15-20-35(8)28(32(27,5)19-16-29(33)37)13-12-26-30-25(3)24(2)14-18-31(30,4)21-22-34(26,35)7/h11,17,24-28,30,38H,10,12-16,18-23H2,1-9H3/b17-11+

InChIKey

UQBFECUQCTWGFC-GZTJUZNOSA-N

Compound name

4-[[(E)-2-hydroxyhex-3-en-2-yl]oxymethyl]-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-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]+	541.46148	235.2
[M+Na]+	563.44342	237.1
[M-H]-	539.44692	235.4
[M+NH4]+	558.48802	252.9
[M+K]+	579.41736	230.5
[M+H-H2O]+	523.45146	225.3
[M+HCOO]-	585.45240	229.9
[M+CH3COO]-	599.46805	254.3
[M+Na-2H]-	561.42887	232.6
[M]+	540.45365	228.2
[M]-	540.45475	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.46148

235.2

[M+Na]+

563.44342

237.1

[M-H]-

539.44692

235.4

[M+NH4]+

558.48802

252.9

[M+K]+

579.41736

230.5

[M+H-H2O]+

523.45146

225.3

[M+HCOO]-

585.45240

229.9

[M+CH3COO]-

599.46805

254.3

[M+Na-2H]-

561.42887

232.6

[M]+

540.45365

228.2

[M]-

540.45475

228.2

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

Schembl21148957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe