PubChemLite - Chembl2386329 (C24H28O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C3=C(C4=C(C=C3[C@@H]([C@@H]1C)O)OCO4)OC)C(=C(C(=C2C(=O)O)OC)OC)OC

InChI

InChI=1S/C24H28O9/c1-10-7-12-15(21(29-4)23(31-6)22(30-5)17(12)24(26)27)16-13(18(25)11(10)2)8-14-19(20(16)28-3)33-9-32-14/h8,10-11,18,25H,7,9H2,1-6H3,(H,26,27)/t10-,11-,18-/m1/s1

InChIKey

TZBMJQDKFVLNJT-PJYBLOJUSA-N

Compound name

(9R,10R,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-6-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]+	461.18062	202.1
[M+Na]+	483.16256	207.3
[M-H]-	459.16606	204.7
[M+NH4]+	478.20716	206.5
[M+K]+	499.13650	207.9
[M+H-H2O]+	443.17060	197.7
[M+HCOO]-	505.17154	206.3
[M+CH3COO]-	519.18719	245.9
[M+Na-2H]-	481.14801	197.1
[M]+	460.17279	206.1
[M]-	460.17389	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18062

202.1

[M+Na]+

483.16256

207.3

[M-H]-

459.16606

204.7

[M+NH4]+

478.20716

206.5

[M+K]+

499.13650

207.9

[M+H-H2O]+

443.17060

197.7

[M+HCOO]-

505.17154

206.3

[M+CH3COO]-

519.18719

245.9

[M+Na-2H]-

481.14801

197.1

[M]+

460.17279

206.1

[M]-

460.17389

206.1

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

Chembl2386329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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