PubChemLite - Bergenin (C14H16O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O

InChI

InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1

InChIKey

YWJXCIXBAKGUKZ-HJJNZUOJSA-N

Compound name

(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-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]+	329.08672	168.6
[M+Na]+	351.06866	176.5
[M-H]-	327.07216	169.4
[M+NH4]+	346.11326	179.2
[M+K]+	367.04260	176.4
[M+H-H2O]+	311.07670	162.7
[M+HCOO]-	373.07764	177.1
[M+CH3COO]-	387.09329	203.1
[M+Na-2H]-	349.05411	171.6
[M]+	328.07889	170.4
[M]-	328.07999	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.08672

168.6

[M+Na]+

351.06866

176.5

[M-H]-

327.07216

169.4

[M+NH4]+

346.11326

179.2

[M+K]+

367.04260

176.4

[M+H-H2O]+

311.07670

162.7

[M+HCOO]-

373.07764

177.1

[M+CH3COO]-

387.09329

203.1

[M+Na-2H]-

349.05411

171.6

[M]+

328.07889

170.4

[M]-

328.07999

170.4

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

Bergenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe