Teucvidin (C19H20O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13-,14-,15+,19-/m1/s1

InChIKey

XJRMFKRYVTYFPN-BUQKYKDUSA-N

Compound name

(1R,5'S,8R,9R,10R)-5'-(furan-3-yl)-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]+	329.138346	171.8
[M+Na]+	351.120288	179.6
[M-H]-	327.123794	183.7
[M+NH4]+	346.164893	191.6
[M+K]+	367.094228	178.6
[M+H-H2O]+	311.128330	169.3
[M+HCOO]-	373.129271	186.0
[M+CH3COO]-	387.144921	184.0
[M+Na-2H]-	349.105736	171.1
[M]+	328.13052142	172.8
[M]-	328.13161858	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.138346

171.8

[M+Na]+

351.120288

179.6

[M-H]-

327.123794

183.7

[M+NH4]+

346.164893

191.6

[M+K]+

367.094228

178.6

[M+H-H2O]+

311.128330

169.3

[M+HCOO]-

373.129271

186.0

[M+CH3COO]-

387.144921

184.0

[M+Na-2H]-

349.105736

171.1

[M]+

328.13052142

172.8

[M]-

328.13161858

172.8

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

Teucvidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe