Teuflidin (C19H20O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H20O6/c1-9-6-13-15-11(2-3-12(20)16(15)17(21)24-13)19(9)7-14(25-18(19)22)10-4-5-23-8-10/h4-5,8-9,11-14,20H,2-3,6-7H2,1H3/t9-,11-,12+,13-,14+,19-/m1/s1

InChIKey

HUIHUOGNNSDDIV-HFFRBOFOSA-N

Compound name

(1R,5S,5'S,8R,9R,10R)-5'-(furan-3-yl)-5-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]+	345.133256	174.5
[M+Na]+	367.115198	182.4
[M-H]-	343.118704	185.4
[M+NH4]+	362.159803	193.1
[M+K]+	383.089138	181.3
[M+H-H2O]+	327.123240	172.7
[M+HCOO]-	389.124181	187.3
[M+CH3COO]-	403.139831	186.2
[M+Na-2H]-	365.100646	173.5
[M]+	344.12543142	175.7
[M]-	344.12652858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.133256

174.5

[M+Na]+

367.115198

182.4

[M-H]-

343.118704

185.4

[M+NH4]+

362.159803

193.1

[M+K]+

383.089138

181.3

[M+H-H2O]+

327.123240

172.7

[M+HCOO]-

389.124181

187.3

[M+CH3COO]-

403.139831

186.2

[M+Na-2H]-

365.100646

173.5

[M]+

344.12543142

175.7

[M]-

344.12652858

175.7

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

Teuflidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe