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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.053236	151.3
[M+Na]+	272.035178	161.7
[M-H]-	248.038684	154.9
[M+NH4]+	267.079783	170.6
[M+K]+	288.009118	159.2
[M+H-H2O]+	232.043220	146.3
[M+HCOO]-	294.044161	165.2
[M+CH3COO]-	308.059811	164.2
[M+Na-2H]-	270.020626	155.5
[M]+	249.04541142	157.1
[M]-	249.04650858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.