Tmeg (C23H22O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)OC

InChI

InChI=1S/C23H22O13/c1-30-9-4-7-12-13-8(22(29)35-19(12)17(9)31-2)5-10(18(32-3)20(13)36-21(7)28)33-23-16(27)15(26)14(25)11(6-24)34-23/h4-5,11,14-16,23-27H,6H2,1-3H3/t11-,14-,15+,16-,23-/m1/s1

InChIKey

RKFCDGOVCBYSEW-AUUKWEANSA-N

Compound name

6,7,14-trimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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]+	507.113326	214.9
[M+Na]+	529.095268	223.3
[M-H]-	505.098774	221.2
[M+NH4]+	524.139873	218.2
[M+K]+	545.069208	227.9
[M+H-H2O]+	489.103310	204.1
[M+HCOO]-	551.104251	222.7
[M+CH3COO]-	565.119901	245.0
[M+Na-2H]-	527.080716	218.5
[M]+	506.10550142	229.2
[M]-	506.10659858	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.113326

214.9

[M+Na]+

529.095268

223.3

[M-H]-

505.098774

221.2

[M+NH4]+

524.139873

218.2

[M+K]+

545.069208

227.9

[M+H-H2O]+

489.103310

204.1

[M+HCOO]-

551.104251

222.7

[M+CH3COO]-

565.119901

245.0

[M+Na-2H]-

527.080716

218.5

[M]+

506.10550142

229.2

[M]-

506.10659858

229.2

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

Tmeg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe