Chembl4642639 (C22H22O12)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=C(C(=C3)O)OC)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C22H22O12/c1-7-14(26)17(29)18(30)22(32-7)34-21-16(28)13-12(6-11(25)20(31-2)15(13)27)33-19(21)8-3-4-9(23)10(24)5-8/h3-7,14,17-18,22-27,29-30H,1-2H3/t7-,14-,17+,18+,22-/m0/s1

InChIKey

HVLWQYAHDXFNSN-QJCKQCIOSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]+	479.118376	209.6
[M+Na]+	501.100318	216.7
[M-H]-	477.103824	214.3
[M+NH4]+	496.144923	211.2
[M+K]+	517.074258	218.0
[M+H-H2O]+	461.108360	200.0
[M+HCOO]-	523.109301	216.6
[M+CH3COO]-	537.124951	232.5
[M+Na-2H]-	499.085766	207.5
[M]+	478.11055142	214.1
[M]-	478.11164858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.118376

209.6

[M+Na]+

501.100318

216.7

[M-H]-

477.103824

214.3

[M+NH4]+

496.144923

211.2

[M+K]+

517.074258

218.0

[M+H-H2O]+

461.108360

200.0

[M+HCOO]-

523.109301

216.6

[M+CH3COO]-

537.124951

232.5

[M+Na-2H]-

499.085766

207.5

[M]+

478.11055142

214.1

[M]-

478.11164858

214.1

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

Chembl4642639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe