PubChemLite - Tuberculatin (C26H24O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC

InChI

InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3/t23-,25-,26+/m0/s1

InChIKey

XIARCTMJGANPJU-AYRHNUGRSA-N

Compound name

9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-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]+	513.13912	208.1
[M+Na]+	535.12106	215.7
[M-H]-	511.12456	220.9
[M+NH4]+	530.16566	217.3
[M+K]+	551.09500	218.2
[M+H-H2O]+	495.12910	206.1
[M+HCOO]-	557.13004	218.4
[M+CH3COO]-	571.14569	217.6
[M+Na-2H]-	533.10651	207.3
[M]+	512.13129	218.5
[M]-	512.13239	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13912

208.1

[M+Na]+

535.12106

215.7

[M-H]-

511.12456

220.9

[M+NH4]+

530.16566

217.3

[M+K]+

551.09500

218.2

[M+H-H2O]+

495.12910

206.1

[M+HCOO]-

557.13004

218.4

[M+CH3COO]-

571.14569

217.6

[M+Na-2H]-

533.10651

207.3

[M]+

512.13129

218.5

[M]-

512.13239

218.5

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

Tuberculatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe