PubChemLite - Chembl3544606 (C25H24O11)

Structural Information

Molecular Formula

SMILES

CC(=O)C[C@H](C1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C25H24O11/c1-11(26)10-15(17-18(27)14-4-2-3-5-16(14)35-24(17)33)12-6-8-13(9-7-12)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-9,15,19-22,25,27-30H,10H2,1H3,(H,31,32)/t15-,19+,20+,21-,22+,25?/m1/s1

InChIKey

FQUDCDDDIRYKGS-VEOYQRRYSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-3-oxobutyl]phenoxy]oxane-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]+	501.13915	212.2
[M+Na]+	523.12109	215.8
[M-H]-	499.12459	217.8
[M+NH4]+	518.16569	212.9
[M+K]+	539.09503	217.2
[M+H-H2O]+	483.12913	202.5
[M+HCOO]-	545.13007	218.9
[M+CH3COO]-	559.14572	237.4
[M+Na-2H]-	521.10654	209.1
[M]+	500.13132	214.6
[M]-	500.13242	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.13915

212.2

[M+Na]+

523.12109

215.8

[M-H]-

499.12459

217.8

[M+NH4]+

518.16569

212.9

[M+K]+

539.09503

217.2

[M+H-H2O]+

483.12913

202.5

[M+HCOO]-

545.13007

218.9

[M+CH3COO]-

559.14572

237.4

[M+Na-2H]-

521.10654

209.1

[M]+

500.13132

214.6

[M]-

500.13242

214.6

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

Chembl3544606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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