CID 644019

Cannabidiol

Structural Information

Molecular Formula

C₂₁H₃₀O₂

SMILES

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

InChI

InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

InChIKey

QHMBSVQNZZTUGM-ZWKOTPCHSA-N

Compound name

2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 4639
References: 30082
Patents: 314.22458 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

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]+	315.231856	178.8
[M+Na]+	337.213798	184.1
[M-H]-	313.217304	182.3
[M+NH4]+	332.258403	192.7
[M+K]+	353.187738	178.5
[M+H-H2O]+	297.221840	171.9
[M+HCOO]-	359.222781	194.5
[M+CH3COO]-	373.238431	208.8
[M+Na-2H]-	335.199246	175.6
[M]+	314.22403142	177.4
[M]-	314.22512858	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe