CID 128522

Anguibactin

Structural Information

Molecular Formula
C15H16N4O4S
SMILES
C1C(N=C(S1)C2=C(C(=CC=C2)O)O)C(=O)N(CCC3=CN=CN3)O
InChI
InChI=1S/C15H16N4O4S/c20-12-3-1-2-10(13(12)21)14-18-11(7-24-14)15(22)19(23)5-4-9-6-16-8-17-9/h1-3,6,8,11,20-21,23H,4-5,7H2,(H,16,17)
InChIKey
GBKVAPJMXMGXJK-UHFFFAOYSA-N
Compound name
2-(2,3-dihydroxyphenyl)-N-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

240
Patents

348.08923 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09651 176.1
[M+Na]+ 371.07845 182.3
[M-H]- 347.08195 179.5
[M+NH4]+ 366.12305 186.8
[M+K]+ 387.05239 178.0
[M+H-H2O]+ 331.08649 168.4
[M+HCOO]- 393.08743 188.7
[M+CH3COO]- 407.10308 203.4
[M+Na-2H]- 369.06390 173.1
[M]+ 348.08868 176.2
[M]- 348.08978 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe