PubChemLite - Isoglycyrol (C21H18O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C

InChI

InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3

InChIKey

CFWLRXJPRRCJTI-UHFFFAOYSA-N

Compound name

6-hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-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]+	367.11763	181.8
[M+Na]+	389.09957	195.9
[M-H]-	365.10307	191.8
[M+NH4]+	384.14417	198.2
[M+K]+	405.07351	194.7
[M+H-H2O]+	349.10761	174.7
[M+HCOO]-	411.10855	198.2
[M+CH3COO]-	425.12420	194.9
[M+Na-2H]-	387.08502	189.9
[M]+	366.10980	192.4
[M]-	366.11090	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.11763

181.8

[M+Na]+

389.09957

195.9

[M-H]-

365.10307

191.8

[M+NH4]+

384.14417

198.2

[M+K]+

405.07351

194.7

[M+H-H2O]+

349.10761

174.7

[M+HCOO]-

411.10855

198.2

[M+CH3COO]-

425.12420

194.9

[M+Na-2H]-

387.08502

189.9

[M]+

366.10980

192.4

[M]-

366.11090

192.4

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

Isoglycyrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe