PubChemLite - Cannabinor (C28H38O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC(=O)/C=C/C(=O)O)[C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)O

InChI

InChI=1S/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/b11-10+/t18-,19-,20+/m0/s1

InChIKey

GSTZHANFXAKPSE-MXTREEOPSA-N

Compound name

(E)-4-[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid

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]+	471.27413	216.7
[M+Na]+	493.25607	219.4
[M+NH4]+	488.30067	218.4
[M+K]+	509.23001	214.1
[M-H]-	469.25957	210.1
[M+Na-2H]-	491.24152	209.7
[M]+	470.26630	213.9
[M]-	470.26740	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27413

216.7

[M+Na]+

493.25607

219.4

[M+NH4]+

488.30067

218.4

[M+K]+

509.23001

214.1

[M-H]-

469.25957

210.1

[M+Na-2H]-

491.24152

209.7

[M]+

470.26630

213.9

[M]-

470.26740

213.9

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

Cannabinor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe