PubChemLite - Cirsimarin (C23H24O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC

InChI

InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

InChIKey

RETJLKUBHXTIGH-FZFRBNDOSA-N

Compound name

5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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]+	477.13915	208.9
[M+Na]+	499.12109	215.4
[M-H]-	475.12459	215.4
[M+NH4]+	494.16569	211.6
[M+K]+	515.09503	216.5
[M+H-H2O]+	459.12913	198.8
[M+HCOO]-	521.13007	218.7
[M+CH3COO]-	535.14572	232.3
[M+Na-2H]-	497.10654	208.4
[M]+	476.13132	214.6
[M]-	476.13242	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13915

208.9

[M+Na]+

499.12109

215.4

[M-H]-

475.12459

215.4

[M+NH4]+

494.16569

211.6

[M+K]+

515.09503

216.5

[M+H-H2O]+

459.12913

198.8

[M+HCOO]-

521.13007

218.7

[M+CH3COO]-

535.14572

232.3

[M+Na-2H]-

497.10654

208.4

[M]+

476.13132

214.6

[M]-

476.13242

214.6

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

Cirsimarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe