Teucrin g (C20H22O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@@]23COC(=O)[C@@]2([C@@H]4[C@@H](O4)C[C@@H]3[C@@]15C[C@H](OC5=O)C6=COC=C6)O)O

InChI

InChI=1S/C20H22O8/c1-9-4-14(21)19-8-26-17(23)20(19,24)15-11(27-15)5-13(19)18(9)6-12(28-16(18)22)10-2-3-25-7-10/h2-3,7,9,11-15,21,24H,4-6,8H2,1H3/t9-,11+,12+,13-,14-,15+,18-,19+,20-/m1/s1

InChIKey

RXCXIMNHJACJBR-WJNVTSDDSA-N

Compound name

(1R,5R,5'S,6S,8S,10S,11R,12R,14R)-5'-(furan-3-yl)-5,14-dihydroxy-12-methylspiro[3,7-dioxatetracyclo[8.4.0.01,5.06,8]tetradecane-11,3'-oxolane]-2',4-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]+	391.138746	173.7
[M+Na]+	413.120688	183.8
[M-H]-	389.124194	185.9
[M+NH4]+	408.165293	187.6
[M+K]+	429.094628	184.7
[M+H-H2O]+	373.128730	174.5
[M+HCOO]-	435.129671	179.9
[M+CH3COO]-	449.145321	184.8
[M+Na-2H]-	411.106136	176.2
[M]+	390.13092142	179.7
[M]-	390.13201858	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.138746

173.7

[M+Na]+

413.120688

183.8

[M-H]-

389.124194

185.9

[M+NH4]+

408.165293

187.6

[M+K]+

429.094628

184.7

[M+H-H2O]+

373.128730

174.5

[M+HCOO]-

435.129671

179.9

[M+CH3COO]-

449.145321

184.8

[M+Na-2H]-

411.106136

176.2

[M]+

390.13092142

179.7

[M]-

390.13201858

179.7

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

Teucrin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe