PubChemLite - Cynaropicrin (C19H22O6)

Structural Information

Molecular Formula

SMILES

C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

InChI

InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

InChIKey

KHSCYOFDKADJDJ-NQLMQOPMSA-N

Compound name

[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-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]+	347.14891	180.4
[M+Na]+	369.13085	184.2
[M+NH4]+	364.17545	183.8
[M+K]+	385.10479	186.4
[M-H]-	345.13435	178.5
[M+Na-2H]-	367.11630	174.8
[M]+	346.14108	179.7
[M]-	346.14218	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.14891

180.4

[M+Na]+

369.13085

184.2

[M+NH4]+

364.17545

183.8

[M+K]+

385.10479

186.4

[M-H]-

345.13435

178.5

[M+Na-2H]-

367.11630

174.8

[M]+

346.14108

179.7

[M]-

346.14218

179.7

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

Cynaropicrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe