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]+ 343.107706 179.1
[M+Na]+ 365.089648 191.5
[M-H]- 341.093154 184.8
[M+NH4]+ 360.134253 196.8
[M+K]+ 381.063588 184.9
[M+H-H2O]+ 325.097690 171.7
[M+HCOO]- 387.098631 198.9
[M+CH3COO]- 401.114281 191.0
[M+Na-2H]- 363.075096 183.9
[M]+ 342.09988142 186.2
[M]- 342.10097858 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.