PubChemLite - 10-(diisopropylamino)cannabidiol diacetate (C31H47NO4)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(C(=C1)OC(=O)C)[C@@H]2C=C(CC[C@H]2/C(=C/N(C(C)C)C(C)C)/C)C)OC(=O)C

InChI

InChI=1S/C31H47NO4/c1-10-11-12-13-26-17-29(35-24(8)33)31(30(18-26)36-25(9)34)28-16-22(6)14-15-27(28)23(7)19-32(20(2)3)21(4)5/h16-21,27-28H,10-15H2,1-9H3/b23-19+/t27-,28+/m0/s1

InChIKey

GIFKQCKRPYRVMI-WPMUNBJVSA-N

Compound name

[3-acetyloxy-2-[(1R,6R)-6-[(E)-1-[di(propan-2-yl)amino]prop-1-en-2-yl]-3-methylcyclohex-2-en-1-yl]-5-pentylphenyl] 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]+	498.35778	227.6
[M+Na]+	520.33972	228.0
[M-H]-	496.34322	233.5
[M+NH4]+	515.38432	235.0
[M+K]+	536.31366	226.1
[M+H-H2O]+	480.34776	218.5
[M+HCOO]-	542.34870	241.2
[M+CH3COO]-	556.36435	255.5
[M+Na-2H]-	518.32517	215.8
[M]+	497.34995	232.8
[M]-	497.35105	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.35778

227.6

[M+Na]+

520.33972

228.0

[M-H]-

496.34322

233.5

[M+NH4]+

515.38432

235.0

[M+K]+

536.31366

226.1

[M+H-H2O]+

480.34776

218.5

[M+HCOO]-

542.34870

241.2

[M+CH3COO]-

556.36435

255.5

[M+Na-2H]-

518.32517

215.8

[M]+

497.34995

232.8

[M]-

497.35105

232.8

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

10-(diisopropylamino)cannabidiol diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe