PubChemLite - Herbacitrin (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H20O12/c22-6-11-13(25)16(28)18(30)21(32-11)31-10-5-9(24)12-15(27)17(29)19(33-20(12)14(10)26)7-1-3-8(23)4-2-7/h1-5,11,13,16,18,21-26,28-30H,6H2/t11-,13-,16+,18-,21-/m1/s1

InChIKey

RSPZVQZNRINVPE-ZGNDCXKCSA-N

Compound name

3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	465.10278	204.7
[M+Na]+	487.08472	211.0
[M-H]-	463.08822	207.9
[M+NH4]+	482.12932	205.9
[M+K]+	503.05866	211.6
[M+H-H2O]+	447.09276	195.3
[M+HCOO]-	509.09370	210.6
[M+CH3COO]-	523.10935	226.6
[M+Na-2H]-	485.07017	203.4
[M]+	464.09495	206.8
[M]-	464.09605	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

204.7

[M+Na]+

487.08472

211.0

[M-H]-

463.08822

207.9

[M+NH4]+

482.12932

205.9

[M+K]+

503.05866

211.6

[M+H-H2O]+

447.09276

195.3

[M+HCOO]-

509.09370

210.6

[M+CH3COO]-

523.10935

226.6

[M+Na-2H]-

485.07017

203.4

[M]+

464.09495

206.8

[M]-

464.09605

206.8

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

Herbacitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe