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

1
Annotation Hits: 19
References: 1798
Patents: 262.09537 Da
Monoisotopic Mass: 0.2
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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe