PubChemLite - Chembl5269902 (C20H26O4)

Structural Information

Molecular Formula

SMILES

CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC(=O)[C@H](C4(C)C)O)C

InChI

InChI=1S/C20H26O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,13,15-17,22H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,20+/m1/s1

InChIKey

PTWUMSGLZPRHJW-RZRATATOSA-N

Compound name

(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione

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	175.9
[M+Na]+	353.17232	184.8
[M-H]-	329.17582	181.1
[M+NH4]+	348.21692	197.4
[M+K]+	369.14626	180.6
[M+H-H2O]+	313.18036	170.9
[M+HCOO]-	375.18130	186.2
[M+CH3COO]-	389.19695	211.9
[M+Na-2H]-	351.15777	177.1
[M]+	330.18255	174.6
[M]-	330.18365	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.19038

175.9

[M+Na]+

353.17232

184.8

[M-H]-

329.17582

181.1

[M+NH4]+

348.21692

197.4

[M+K]+

369.14626

180.6

[M+H-H2O]+

313.18036

170.9

[M+HCOO]-

375.18130

186.2

[M+CH3COO]-

389.19695

211.9

[M+Na-2H]-

351.15777

177.1

[M]+

330.18255

174.6

[M]-

330.18365

174.6

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

Chembl5269902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe