CID 363052

Nsc627601

Structural Information

Molecular Formula
C21H26N2O2
SMILES
CCC12CCCN3C1C4C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC
InChI
InChI=1S/C21H26N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,15,18-19H,3,6,9-12H2,1-2H3
InChIKey
YUVIDOWWGRDLOX-UHFFFAOYSA-N
Compound name
methyl 15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,16-tetraene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.19943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20671 183.0
[M+Na]+ 361.18865 188.2
[M-H]- 337.19215 184.2
[M+NH4]+ 356.23325 201.5
[M+K]+ 377.16259 182.5
[M+H-H2O]+ 321.19669 172.9
[M+HCOO]- 383.19763 191.0
[M+CH3COO]- 397.21328 190.9
[M+Na-2H]- 359.17410 184.8
[M]+ 338.19888 181.4
[M]- 338.19998 181.4
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.