Dihydrogenistin (C21H22O10)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H22O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,12,15,18-24,26-28H,7-8H2/t12?,15-,18-,19+,20-,21-/m1/s1

InChIKey

HZFUHKPAKUYSOB-KENFSNRMSA-N

Compound name

5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	435.128576	198.8
[M+Na]+	457.110518	203.6
[M-H]-	433.114024	203.2
[M+NH4]+	452.155123	202.3
[M+K]+	473.084458	203.2
[M+H-H2O]+	417.118560	189.9
[M+HCOO]-	479.119501	205.0
[M+CH3COO]-	493.135151	221.6
[M+Na-2H]-	455.095966	197.6
[M]+	434.12075142	197.8
[M]-	434.12184858	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.128576

198.8

[M+Na]+

457.110518

203.6

[M-H]-

433.114024

203.2

[M+NH4]+

452.155123

202.3

[M+K]+

473.084458

203.2

[M+H-H2O]+

417.118560

189.9

[M+HCOO]-

479.119501

205.0

[M+CH3COO]-

493.135151

221.6

[M+Na-2H]-

455.095966

197.6

[M]+

434.12075142

197.8

[M]-

434.12184858

197.8

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

Dihydrogenistin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe