PubChemLite - Hibiscitrin (C21H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2

InChIKey

FYQLKIUMCHVQQI-UHFFFAOYSA-N

Compound name

5,7,8-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-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]+	497.09258	212.2
[M+Na]+	519.07452	217.1
[M-H]-	495.07802	207.8
[M+NH4]+	514.11912	213.9
[M+K]+	535.04846	212.7
[M+H-H2O]+	479.08256	203.6
[M+HCOO]-	541.08350	216.3
[M+CH3COO]-	555.09915	233.2
[M+Na-2H]-	517.05997	233.9
[M]+	496.08475	220.9
[M]-	496.08585	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.09258

212.2

[M+Na]+

519.07452

217.1

[M-H]-

495.07802

207.8

[M+NH4]+

514.11912

213.9

[M+K]+

535.04846

212.7

[M+H-H2O]+

479.08256

203.6

[M+HCOO]-

541.08350

216.3

[M+CH3COO]-

555.09915

233.2

[M+Na-2H]-

517.05997

233.9

[M]+

496.08475

220.9

[M]-

496.08585

220.9

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

Hibiscitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe