CID 122745

Neothramycins

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
2
Annotation Hits

19
References

1167
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 156.0
[M+Na]+ 285.08459 164.7
[M-H]- 261.08809 158.5
[M+NH4]+ 280.12919 172.2
[M+K]+ 301.05853 164.8
[M+H-H2O]+ 245.09263 149.8
[M+HCOO]- 307.09357 171.7
[M+CH3COO]- 321.10922 167.2
[M+Na-2H]- 283.07004 159.1
[M]+ 262.09482 154.2
[M]- 262.09592 154.2
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.