PubChemLite - Arctiopicrin (C19H26O6)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)CO)C(=C)C(=O)O2)/CO

InChI

InChI=1S/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5+,14-8-/t12?,15-,16+,17+/m0/s1

InChIKey

VOOFFTMORIBISQ-UMRVURNHSA-N

Compound name

[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-hydroxy-2-methylpropanoate

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]+	351.18022	180.4
[M+Na]+	373.16216	187.5
[M+NH4]+	368.20676	183.8
[M+K]+	389.13610	186.4
[M-H]-	349.16566	179.9
[M+Na-2H]-	371.14761	178.4
[M]+	350.17239	180.5
[M]-	350.17349	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.18022

180.4

[M+Na]+

373.16216

187.5

[M+NH4]+

368.20676

183.8

[M+K]+

389.13610

186.4

[M-H]-

349.16566

179.9

[M+Na-2H]-

371.14761

178.4

[M]+

350.17239

180.5

[M]-

350.17349

180.5

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

Arctiopicrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe