PubChemLite - Isopropyl(dimethyl)[?]triol (C20H28O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C2C(=C1)[C@H]3CO[C@@]24CCCC([C@@H]4[C@H]3O)(C)C)O)O

InChI

InChI=1S/C20H28O4/c1-10(2)11-8-12-13-9-24-20(14(12)17(23)15(11)21)7-5-6-19(3,4)18(20)16(13)22/h8,10,13,16,18,21-23H,5-7,9H2,1-4H3/t13-,16+,18+,20+/m1/s1

InChIKey

WVSFXTIKAWMGDA-BPODSCFKSA-N

Compound name

(1R,8S,9S,10R)-11,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4,9-triol

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]+	333.20604	179.9
[M+Na]+	355.18798	184.7
[M-H]-	331.19148	178.5
[M+NH4]+	350.23258	199.4
[M+K]+	371.16192	181.7
[M+H-H2O]+	315.19602	172.8
[M+HCOO]-	377.19696	181.6
[M+CH3COO]-	391.21261	187.3
[M+Na-2H]-	353.17343	184.9
[M]+	332.19821	180.3
[M]-	332.19931	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

179.9

[M+Na]+

355.18798

184.7

[M-H]-

331.19148

178.5

[M+NH4]+

350.23258

199.4

[M+K]+

371.16192

181.7

[M+H-H2O]+

315.19602

172.8

[M+HCOO]-

377.19696

181.6

[M+CH3COO]-

391.21261

187.3

[M+Na-2H]-

353.17343

184.9

[M]+

332.19821

180.3

[M]-

332.19931

180.3

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

Isopropyl(dimethyl)[?]triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe