PubChemLite - Brn 2918387 (C15H16I3N3O6)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC)I)NC(=O)C)I)O

InChI

InChI=1S/C15H16I3N3O6/c1-4(22)11(15(26)27)21-14(25)7-8(16)6(13(24)19-3)9(17)12(10(7)18)20-5(2)23/h4,11,22H,1-3H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27)/t4-,11+/m1/s1

InChIKey

UAZUWTWCXVURJK-IBDLBZOISA-N

Compound name

(2S,3R)-2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]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]+	715.82458	200.6
[M+Na]+	737.80652	186.0
[M-H]-	713.81002	190.7
[M+NH4]+	732.85112	197.9
[M+K]+	753.78046	200.8
[M+H-H2O]+	697.81456	187.9
[M+HCOO]-	759.81550	202.6
[M+CH3COO]-	773.83115	247.1
[M+Na-2H]-	735.79197	179.1
[M]+	714.81675	194.5
[M]-	714.81785	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.82458

200.6

[M+Na]+

737.80652

186.0

[M-H]-

713.81002

190.7

[M+NH4]+

732.85112

197.9

[M+K]+

753.78046

200.8

[M+H-H2O]+

697.81456

187.9

[M+HCOO]-

759.81550

202.6

[M+CH3COO]-

773.83115

247.1

[M+Na-2H]-

735.79197

179.1

[M]+

714.81675

194.5

[M]-

714.81785

194.5

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

Brn 2918387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe