CID 169159

Nybomycin

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CC1=CC(=O)N2COC3=C2C1=CC4=C3N(C(=O)C=C4CO)C
InChI
InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3
InChIKey
HKMUGCUFXWTNSP-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)-3,10-dimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaene-4,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

76
Patents

298.09537 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10265 166.3
[M+Na]+ 321.08459 180.5
[M-H]- 297.08809 170.8
[M+NH4]+ 316.12919 183.1
[M+K]+ 337.05853 176.2
[M+H-H2O]+ 281.09263 159.0
[M+HCOO]- 343.09357 184.3
[M+CH3COO]- 357.10922 179.3
[M+Na-2H]- 319.07004 172.3
[M]+ 298.09482 174.4
[M]- 298.09592 174.4
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