Ns00117686 (C23H22O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)OC

InChI

InChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)20-17(26)15(24)11-5-4-10(8-13(11)34-20)33-23-19(28)16(25)18(27)21(35-23)22(29)30/h3-8,16,18-19,21,23,25-28H,1-2H3,(H,29,30)/t16-,18-,19+,21-,23?/m0/s1

InChIKey

STGBANHLMLBDFU-FRMANSKWSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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	208.9
[M+Na]+	513.100318	214.9
[M-H]-	489.103824	215.4
[M+NH4]+	508.144923	210.6
[M+K]+	529.074258	217.1
[M+H-H2O]+	473.108360	198.8
[M+HCOO]-	535.109301	218.0
[M+CH3COO]-	549.124951	235.7
[M+Na-2H]-	511.085766	207.7
[M]+	490.11055142	214.8
[M]-	490.11164858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.118376

208.9

[M+Na]+

513.100318

214.9

[M-H]-

489.103824

215.4

[M+NH4]+

508.144923

210.6

[M+K]+

529.074258

217.1

[M+H-H2O]+

473.108360

198.8

[M+HCOO]-

535.109301

218.0

[M+CH3COO]-

549.124951

235.7

[M+Na-2H]-

511.085766

207.7

[M]+

490.11055142

214.8

[M]-

490.11164858

214.8

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

Ns00117686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe