Carnosol (C20H26O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O

InChI

InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1

InChIKey

XUSYGBPHQBWGAD-PJSUUKDQSA-N

Compound name

(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

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]+	331.19038	177.3
[M+Na]+	353.17232	182.7
[M-H]-	329.17582	177.3
[M+NH4]+	348.21692	197.5
[M+K]+	369.14626	179.8
[M+H-H2O]+	313.18036	169.8
[M+HCOO]-	375.18130	180.7
[M+CH3COO]-	389.19695	185.5
[M+Na-2H]-	351.15777	182.8
[M]+	330.18255	178.6
[M]-	330.18365	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.19038

177.3

[M+Na]+

353.17232

182.7

[M-H]-

329.17582

177.3

[M+NH4]+

348.21692

197.5

[M+K]+

369.14626

179.8

[M+H-H2O]+

313.18036

169.8

[M+HCOO]-

375.18130

180.7

[M+CH3COO]-

389.19695

185.5

[M+Na-2H]-

351.15777

182.8

[M]+

330.18255

178.6

[M]-

330.18365

178.6

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

Carnosol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe