CID 11132454

Cannabidiolic acid methyl ester

Structural Information

Molecular Formula

C₂₃H₃₂O₄

SMILES

CCCCCC1=CC(=C(C(=C1C(=O)OC)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O

InChI

InChI=1S/C23H32O4/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3/t17-,18+/m0/s1

InChIKey

GSBCCWIIKCFQKI-ZWKOTPCHSA-N

Compound name

methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 24
Patents: 372.23007 Da
Monoisotopic Mass: 6.9
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]+	373.237346	191.7
[M+Na]+	395.219288	196.7
[M-H]-	371.222794	195.3
[M+NH4]+	390.263893	203.2
[M+K]+	411.193228	192.2
[M+H-H2O]+	355.227330	184.4
[M+HCOO]-	417.228271	206.2
[M+CH3COO]-	431.243921	219.9
[M+Na-2H]-	393.204736	185.8
[M]+	372.22952142	192.9
[M]-	372.23061858	192.9

Literature stripe

literature stripe

Patent stripe

patents stripe