PubChemLite - Tussilagone (C23H34O5)

Structural Information

Molecular Formula

SMILES

CC/C(=C/C(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)/C

InChI

InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+

InChIKey

CFUPNMDNSQIWBB-UKTHLTGXSA-N

Compound name

[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate

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]+	391.24791	194.6
[M+Na]+	413.22985	199.8
[M+NH4]+	408.27445	198.4
[M+K]+	429.20379	198.6
[M-H]-	389.23335	192.3
[M+Na-2H]-	411.21530	190.5
[M]+	390.24008	194.0
[M]-	390.24118	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.24791

194.6

[M+Na]+

413.22985

199.8

[M+NH4]+

408.27445

198.4

[M+K]+

429.20379

198.6

[M-H]-

389.23335

192.3

[M+Na-2H]-

411.21530

190.5

[M]+

390.24008

194.0

[M]-

390.24118

194.0

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

Tussilagone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe