PubChemLite - Malaferin a (C19H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

InChI

InChI=1S/C19H20O9/c20-7-11-15(24)17(26)18(27)19(28-11)13-10(22)6-9(21)12(16(13)25)14(23)8-4-2-1-3-5-8/h1-6,11,15,17-22,24-27H,7H2/t11-,15-,17+,18-,19+/m1/s1

InChIKey

BLZJCFTWJKDMME-ZJKJAXBQSA-N

Compound name

phenyl-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

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]+	393.11800	188.5
[M+Na]+	415.09994	193.5
[M-H]-	391.10344	190.5
[M+NH4]+	410.14454	193.6
[M+K]+	431.07388	191.3
[M+H-H2O]+	375.10798	180.6
[M+HCOO]-	437.10892	197.1
[M+CH3COO]-	451.12457	211.0
[M+Na-2H]-	413.08539	185.1
[M]+	392.11017	185.7
[M]-	392.11127	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.11800

188.5

[M+Na]+

415.09994

193.5

[M-H]-

391.10344

190.5

[M+NH4]+

410.14454

193.6

[M+K]+

431.07388

191.3

[M+H-H2O]+

375.10798

180.6

[M+HCOO]-

437.10892

197.1

[M+CH3COO]-

451.12457

211.0

[M+Na-2H]-

413.08539

185.1

[M]+

392.11017

185.7

[M]-

392.11127

185.7

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

Malaferin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe