PubChemLite - Teucrin a (C19H20O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2)O

InChI

InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1

InChIKey

AONLJCCUYGGOSW-PJERILTQSA-N

Compound name

(1R,5'S,8S,9S,10S,11S)-5'-(furan-3-yl)-11-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-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]+	345.13326	174.5
[M+Na]+	367.11520	182.4
[M-H]-	343.11870	185.4
[M+NH4]+	362.15980	193.1
[M+K]+	383.08914	181.3
[M+H-H2O]+	327.12324	172.7
[M+HCOO]-	389.12418	187.3
[M+CH3COO]-	403.13983	186.2
[M+Na-2H]-	365.10065	173.5
[M]+	344.12543	175.7
[M]-	344.12653	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.13326

174.5

[M+Na]+

367.11520

182.4

[M-H]-

343.11870

185.4

[M+NH4]+

362.15980

193.1

[M+K]+

383.08914

181.3

[M+H-H2O]+

327.12324

172.7

[M+HCOO]-

389.12418

187.3

[M+CH3COO]-

403.13983

186.2

[M+Na-2H]-

365.10065

173.5

[M]+

344.12543

175.7

[M]-

344.12653

175.7

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

Teucrin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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