CID 176075

Abbeymycin

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CO[C@H]1[C@@H]2C[C@@H](CN2C(=O)C3=CC=CC=C3N1)O
InChI
InChI=1S/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3/t8-,11-,12-/m0/s1
InChIKey
SSMFXCDUJJPFBJ-UWJYBYFXSA-N
Compound name
(6S,6aS,8S)-8-hydroxy-6-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1120
Patents

248.11609 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 153.6
[M+Na]+ 271.10531 162.3
[M+NH4]+ 266.14991 160.1
[M+K]+ 287.07925 160.4
[M-H]- 247.10881 153.2
[M+Na-2H]- 269.09076 155.2
[M]+ 248.11554 154.4
[M]- 248.11664 154.4
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