Isoorientin 2''-acetate (C23H22O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(C(C(OC1C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)CO)O)O

InChI

InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3

InChIKey

LZCYTIIPENLJKB-UHFFFAOYSA-N

Compound name

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

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]+	491.118376	211.6
[M+Na]+	513.100318	217.5
[M-H]-	489.103824	215.9
[M+NH4]+	508.144923	212.3
[M+K]+	529.074258	218.7
[M+H-H2O]+	473.108360	202.1
[M+HCOO]-	535.109301	217.6
[M+CH3COO]-	549.124951	233.8
[M+Na-2H]-	511.085766	208.7
[M]+	490.11055142	214.6
[M]-	490.11164858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.118376

211.6

[M+Na]+

513.100318

217.5

[M-H]-

489.103824

215.9

[M+NH4]+

508.144923

212.3

[M+K]+

529.074258

218.7

[M+H-H2O]+

473.108360

202.1

[M+HCOO]-

535.109301

217.6

[M+CH3COO]-

549.124951

233.8

[M+Na-2H]-

511.085766

208.7

[M]+

490.11055142

214.6

[M]-

490.11164858

214.6

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

Isoorientin 2''-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe