CID 138039704

2377004-27-6

Structural Information

Molecular Formula
C16H21N3O3
SMILES
C[C@H]1CNC(=O)[C@@H](C/C=C/COC2=CC=CC=C2C(=O)N1)N
InChI
InChI=1S/C16H21N3O3/c1-11-10-18-16(21)13(17)7-4-5-9-22-14-8-3-2-6-12(14)15(20)19-11/h2-6,8,11,13H,7,9-10,17H2,1H3,(H,18,21)(H,19,20)/b5-4+/t11-,13+/m0/s1
InChIKey
KGXUISMISGYJSO-SOHMCZBRSA-N
Compound name
(4E,7R,11S)-7-amino-11-methyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-8,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1583 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.165576 172.0
[M+Na]+ 326.147518 177.7
[M-H]- 302.151024 169.7
[M+NH4]+ 321.192123 179.2
[M+K]+ 342.121458 174.1
[M+H-H2O]+ 286.155560 167.3
[M+HCOO]- 348.156501 183.7
[M+CH3COO]- 362.172151 195.1
[M+Na-2H]- 324.132966 173.2
[M]+ 303.15775142 161.7
[M]- 303.15884858 161.7
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.