PubChemLite - Chembl3544530 (C21H22I3NO9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C21H22I3NO9/c22-10-6-9(32-19-11(23)3-8(4-12(19)24)5-13(25)20(30)31)1-2-14(10)33-21-18(29)17(28)16(27)15(7-26)34-21/h1-4,6,13,15-18,21,26-29H,5,7,25H2,(H,30,31)/t13-,15+,16+,17-,18+,21?/m0/s1

InChIKey

NQBXYROGWADTEP-BMIFTDJJSA-N

Compound name

(2S)-2-amino-3-[3,5-diiodo-4-[3-iodo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]phenyl]propanoic 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]+	813.85018	249.1
[M+Na]+	835.83212	233.4
[M-H]-	811.83562	238.9
[M+NH4]+	830.87672	241.2
[M+K]+	851.80606	247.4
[M+H-H2O]+	795.84016	233.5
[M+HCOO]-	857.84110	244.6
[M+CH3COO]-	871.85675	251.5
[M+Na-2H]-	833.81757	224.5
[M]+	812.84235	241.2
[M]-	812.84345	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.85018

249.1

[M+Na]+

835.83212

233.4

[M-H]-

811.83562

238.9

[M+NH4]+

830.87672

241.2

[M+K]+

851.80606

247.4

[M+H-H2O]+

795.84016

233.5

[M+HCOO]-

857.84110

244.6

[M+CH3COO]-

871.85675

251.5

[M+Na-2H]-

833.81757

224.5

[M]+

812.84235

241.2

[M]-

812.84345

241.2

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

Chembl3544530

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe