PubChemLite - Lupinalbin e (C20H16O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CC2=C(O1)C=CC3=C2OC4=C3C(=O)C5=C(C=C(C=C5O4)O)O)O

InChI

InChI=1S/C20H16O7/c1-20(2,24)14-7-10-12(25-14)4-3-9-15-17(23)16-11(22)5-8(21)6-13(16)26-19(15)27-18(9)10/h3-6,14,21-22,24H,7H2,1-2H3

InChIKey

YZFMCGFSQWFYCY-UHFFFAOYSA-N

Compound name

16,18-dihydroxy-7-(2-hydroxypropan-2-yl)-6,11,13-trioxapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(12),2(10),3,5(9),14,16,18-heptaen-20-one

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]+	369.09688	180.2
[M+Na]+	391.07882	193.2
[M-H]-	367.08232	188.4
[M+NH4]+	386.12342	195.1
[M+K]+	407.05276	192.2
[M+H-H2O]+	351.08686	177.2
[M+HCOO]-	413.08780	194.9
[M+CH3COO]-	427.10345	192.8
[M+Na-2H]-	389.06427	187.1
[M]+	368.08905	190.3
[M]-	368.09015	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.09688

180.2

[M+Na]+

391.07882

193.2

[M-H]-

367.08232

188.4

[M+NH4]+

386.12342

195.1

[M+K]+

407.05276

192.2

[M+H-H2O]+

351.08686

177.2

[M+HCOO]-

413.08780

194.9

[M+CH3COO]-

427.10345

192.8

[M+Na-2H]-

389.06427

187.1

[M]+

368.08905

190.3

[M]-

368.09015

190.3

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

Lupinalbin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe