PubChemLite - N-alpha-acetyl-3,5-diiodotyrosyl-d-threonine (C15H18I2N2O6)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H](C(=O)O)NC(=O)[C@H](CC1=CC(=C(C(=C1)I)O)I)NC(=O)C)O

InChI

InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1

InChIKey

TWMKRGDZEJLDDH-LKXWSVAYSA-N

Compound name

(2R,3R)-2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]-3-hydroxybutanoic 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]+	576.93268	207.6
[M+Na]+	598.91462	196.3
[M-H]-	574.91812	196.3
[M+NH4]+	593.95922	208.0
[M+K]+	614.88856	207.1
[M+H-H2O]+	558.92266	194.6
[M+HCOO]-	620.92360	212.2
[M+CH3COO]-	634.93925	231.8
[M+Na-2H]-	596.90007	184.7
[M]+	575.92485	201.4
[M]-	575.92595	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.93268

207.6

[M+Na]+

598.91462

196.3

[M-H]-

574.91812

196.3

[M+NH4]+

593.95922

208.0

[M+K]+

614.88856

207.1

[M+H-H2O]+

558.92266

194.6

[M+HCOO]-

620.92360

212.2

[M+CH3COO]-

634.93925

231.8

[M+Na-2H]-

596.90007

184.7

[M]+

575.92485

201.4

[M]-

575.92595

201.4

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

N-alpha-acetyl-3,5-diiodotyrosyl-d-threonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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