CID 378602

Nsc661242

Structural Information

Molecular Formula
C21H14N2O3
SMILES
COC(=O)C(=O)C1=C2C3=C(C=CN2C4=CC=CC=C41)C5=CC=CC=C5N3
InChI
InChI=1S/C21H14N2O3/c1-26-21(25)20(24)17-14-7-3-5-9-16(14)23-11-10-13-12-6-2-4-8-15(12)22-18(13)19(17)23/h2-11,22H,1H3
InChIKey
JSCOOTAVKPBHTB-UHFFFAOYSA-N
Compound name
methyl 2-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.10043 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10771 179.1
[M+Na]+ 365.08965 191.5
[M-H]- 341.09315 184.8
[M+NH4]+ 360.13425 196.8
[M+K]+ 381.06359 184.9
[M+H-H2O]+ 325.09769 171.7
[M+HCOO]- 387.09863 198.9
[M+CH3COO]- 401.11428 191.0
[M+Na-2H]- 363.07510 183.9
[M]+ 342.09988 186.2
[M]- 342.10098 186.2
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

No patent data available for this compound.