CID 216330

Chuangximycin sodium

Structural Information

Molecular Formula
C12H11NO3S
SMILES
CC1C(OC2=CC=CC3=C2C1=CN3)C(=O)OS
InChI
InChI=1S/C12H11NO3S/c1-6-7-5-13-8-3-2-4-9(10(7)8)15-11(6)12(14)16-17/h2-6,11,13,17H,1H3
InChIKey
UUWNRWZVSSYXER-UHFFFAOYSA-N
Compound name
sulfanyl 5-methyl-7-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.04596 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 151.3
[M+Na]+ 272.03518 161.7
[M-H]- 248.03868 154.9
[M+NH4]+ 267.07978 170.6
[M+K]+ 288.00912 159.2
[M+H-H2O]+ 232.04322 146.3
[M+HCOO]- 294.04416 165.2
[M+CH3COO]- 308.05981 164.2
[M+Na-2H]- 270.02063 155.5
[M]+ 249.04541 157.1
[M]- 249.04651 157.1
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.