CID 135565672

Deferitazole

Structural Information

Molecular Formula
C18H25NO7S
SMILES
C[C@@]1(CSC(=N1)C2=C(C(=CC=C2)OCCOCCOCCOC)O)C(=O)O
InChI
InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKey
AWHIMFSHNAAMBM-GOSISDBHSA-N
Compound name
(4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

166
Patents

399.13516 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14244 192.5
[M+Na]+ 422.12438 200.0
[M+NH4]+ 417.16898 197.7
[M+K]+ 438.09832 194.3
[M-H]- 398.12788 191.6
[M+Na-2H]- 420.10983 195.7
[M]+ 399.13461 193.5
[M]- 399.13571 193.5
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