PubChemLite - [3-[(1s)-5-hydroxy-4-[(e)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2h-furan-2-yl] acetate (C28H40O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](CC2O)C3=CC(=O)OC3OC(=O)C)/C

InChI

InChI=1S/C28H40O5/c1-18(11-14-24-19(2)9-7-15-28(24,4)5)8-6-10-21-12-13-22(16-25(21)30)23-17-26(31)33-27(23)32-20(3)29/h8,12,17,22,25,27,30H,6-7,9-11,13-16H2,1-5H3/b18-8+/t22-,25?,27?/m0/s1

InChIKey

YFPJKEBHMGIVPZ-LPUMZQKISA-N

Compound name

[3-[(1S)-5-hydroxy-4-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2H-furan-2-yl] acetate

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]+	457.29485	214.2
[M+Na]+	479.27679	216.8
[M-H]-	455.28029	221.8
[M+NH4]+	474.32139	224.7
[M+K]+	495.25073	213.4
[M+H-H2O]+	439.28483	207.2
[M+HCOO]-	501.28577	225.7
[M+CH3COO]-	515.30142	234.5
[M+Na-2H]-	477.26224	205.9
[M]+	456.28702	214.5
[M]-	456.28812	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.29485

214.2

[M+Na]+

479.27679

216.8

[M-H]-

455.28029

221.8

[M+NH4]+

474.32139

224.7

[M+K]+

495.25073

213.4

[M+H-H2O]+

439.28483

207.2

[M+HCOO]-

501.28577

225.7

[M+CH3COO]-

515.30142

234.5

[M+Na-2H]-

477.26224

205.9

[M]+

456.28702

214.5

[M]-

456.28812

214.5

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

[3-[(1s)-5-hydroxy-4-[(e)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]cyclohex-3-en-1-yl]-5-oxo-2h-furan-2-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe