CID 122745

Neothramycin

Structural Information

Molecular Formula
C13H14N2O4
SMILES
COC1=C(C=C2C(=C1)C(=O)N3C(CCC3O)C=N2)O
InChI
InChI=1S/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3
InChIKey
FXMOIYLVKOALHC-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

1798
Patents

262.09537 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 155.5
[M+Na]+ 285.08459 165.0
[M+NH4]+ 280.12919 161.5
[M+K]+ 301.05853 163.6
[M-H]- 261.08809 154.9
[M+Na-2H]- 283.07004 157.3
[M]+ 262.09482 156.4
[M]- 262.09592 156.4
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