CID 6439234

Porothramycin a

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CN(C)C(=O)/C=C/C1=CN2C(C1)[C@H](NC3=C(C2=O)C=CC=C3OC)O
InChI
InChI=1S/C18H21N3O4/c1-20(2)15(22)8-7-11-9-13-17(23)19-16-12(18(24)21(13)10-11)5-4-6-14(16)25-3/h4-8,10,13,17,19,23H,9H2,1-3H3/b8-7+/t13?,17-/m1/s1
InChIKey
OQMYRVPMCIOFHL-GCOHUWJYSA-N
Compound name
(E)-3-[(6R)-6-hydroxy-4-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-N,N-dimethylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1987
Patents

343.1532 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 178.5
[M+Na]+ 366.14242 185.7
[M+NH4]+ 361.18702 182.7
[M+K]+ 382.11636 184.6
[M-H]- 342.14592 177.5
[M+Na-2H]- 364.12787 178.5
[M]+ 343.15265 178.8
[M]- 343.15375 178.8
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