PubChemLite - Isohemiphloin (C21H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1

InChIKey

VPQWOQSQAVBHEV-VHLXACGYSA-N

Compound name

(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-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]+	435.12858	200.6
[M+Na]+	457.11052	205.8
[M-H]-	433.11402	204.1
[M+NH4]+	452.15512	203.7
[M+K]+	473.08446	204.9
[M+H-H2O]+	417.11856	192.1
[M+HCOO]-	479.11950	205.2
[M+CH3COO]-	493.13515	221.7
[M+Na-2H]-	455.09597	198.3
[M]+	434.12075	198.4
[M]-	434.12185	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.12858

200.6

[M+Na]+

457.11052

205.8

[M-H]-

433.11402

204.1

[M+NH4]+

452.15512

203.7

[M+K]+

473.08446

204.9

[M+H-H2O]+

417.11856

192.1

[M+HCOO]-

479.11950

205.2

[M+CH3COO]-

493.13515

221.7

[M+Na-2H]-

455.09597

198.3

[M]+

434.12075

198.4

[M]-

434.12185

198.4

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

Isohemiphloin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe