CID 9863779

Bn-80245

Structural Information

Molecular Formula
C21H18N2O4
SMILES
CCC1(CC(=O)OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)O
InChI
InChI=1S/C21H18N2O4/c1-2-21(26)9-18(24)27-11-14-15(21)8-17-19-13(10-23(17)20(14)25)7-12-5-3-4-6-16(12)22-19/h3-8,26H,2,9-11H2,1H3
InChIKey
PAEZRCINULFAGO-UHFFFAOYSA-N
Compound name
20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

362.12665 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13393 185.2
[M+Na]+ 385.11587 196.4
[M-H]- 361.11937 191.6
[M+NH4]+ 380.16047 200.6
[M+K]+ 401.08981 193.6
[M+H-H2O]+ 345.12391 177.6
[M+HCOO]- 407.12485 198.3
[M+CH3COO]- 421.14050 195.5
[M+Na-2H]- 383.10132 190.1
[M]+ 362.12610 185.8
[M]- 362.12720 185.8
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