CID 3072370

4a,6-diene-bactobolin

Structural Information

Molecular Formula
C14H16Cl2N2O4
SMILES
CC(C(=O)N[C@H]1C2=C(C(=CC=C2)O)C(=O)O[C@]1(C)C(Cl)Cl)N
InChI
InChI=1S/C14H16Cl2N2O4/c1-6(17)11(20)18-10-7-4-3-5-8(19)9(7)12(21)22-14(10,2)13(15)16/h3-6,10,13,19H,17H2,1-2H3,(H,18,20)/t6?,10-,14-/m0/s1
InChIKey
DDMYCIQDOLKAAA-FHOUQSSTSA-N
Compound name
2-amino-N-[(3S,4S)-3-(dichloromethyl)-8-hydroxy-3-methyl-1-oxo-4H-isochromen-4-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0487 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05598 173.1
[M+Na]+ 369.03792 183.2
[M+NH4]+ 364.08252 180.5
[M+K]+ 385.01186 177.4
[M-H]- 345.04142 175.0
[M+Na-2H]- 367.02337 176.0
[M]+ 346.04815 175.5
[M]- 346.04925 175.5
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.