CID 92132084

Ns00117058

Structural Information

Molecular Formula
C16H15N3O10S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15?/m0/s1
InChIKey
UJTOVSZPBVTOMC-VDQYPUQXSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.04782 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.05510 189.1
[M+Na]+ 464.03704 190.3
[M-H]- 440.04054 193.1
[M+NH4]+ 459.08164 192.7
[M+K]+ 480.01098 184.9
[M+H-H2O]+ 424.04508 185.7
[M+HCOO]- 486.04602 198.9
[M+CH3COO]- 500.06167 213.8
[M+Na-2H]- 462.02249 190.2
[M]+ 441.04727 187.2
[M]- 441.04837 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.