CID 3037261

Chuangxinmycin

Structural Information

Molecular Formula
C12H11NO2S
SMILES
C[C@@H]1[C@@H](SC2=CC=CC3=C2C1=CN3)C(=O)O
InChI
InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKey
DKHFLDXCKWDVMF-UPONEAKYSA-N
Compound name
(5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

50
Patents

233.05106 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 147.6
[M+Na]+ 256.04028 159.9
[M+NH4]+ 251.08488 156.8
[M+K]+ 272.01422 153.6
[M-H]- 232.04378 148.7
[M+Na-2H]- 254.02573 150.9
[M]+ 233.05051 150.1
[M]- 233.05161 150.1
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