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]+ 304.16558 172.0
[M+Na]+ 326.14752 177.7
[M-H]- 302.15102 169.7
[M+NH4]+ 321.19212 179.2
[M+K]+ 342.12146 174.1
[M+H-H2O]+ 286.15556 167.3
[M+HCOO]- 348.15650 183.7
[M+CH3COO]- 362.17215 195.1
[M+Na-2H]- 324.13297 173.2
[M]+ 303.15775 161.7
[M]- 303.15885 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.