182805-65-8 (C19H22O9)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=CC(=C(C=C3OC2=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C19H22O9/c20-7-14-15(22)16(23)17(24)19(28-14)27-13-6-12-10(5-11(13)21)8-3-1-2-4-9(8)18(25)26-12/h5-6,14-17,19-24H,1-4,7H2/t14-,15+,16+,17-,19-/m1/s1

InChIKey

HDJJDRXZHJRVGA-DIKXUDHVSA-N

Compound name

2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-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]+	395.133646	186.8
[M+Na]+	417.115588	192.6
[M-H]-	393.119094	190.1
[M+NH4]+	412.160193	194.0
[M+K]+	433.089528	191.9
[M+H-H2O]+	377.123630	179.0
[M+HCOO]-	439.124571	193.5
[M+CH3COO]-	453.140221	215.0
[M+Na-2H]-	415.101036	188.4
[M]+	394.12582142	186.3
[M]-	394.12691858	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.133646

186.8

[M+Na]+

417.115588

192.6

[M-H]-

393.119094

190.1

[M+NH4]+

412.160193

194.0

[M+K]+

433.089528

191.9

[M+H-H2O]+

377.123630

179.0

[M+HCOO]-

439.124571

193.5

[M+CH3COO]-

453.140221

215.0

[M+Na-2H]-

415.101036

188.4

[M]+

394.12582142

186.3

[M]-

394.12691858

186.3

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

182805-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe