CID 135398007

Chebi:142667

Structural Information

Molecular Formula
C21H24N2O3
SMILES
C/C=C\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC
InChI
InChI=1S/C21H24N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,13,17,22H,8-12H2,1-2H3/b14-3-/t17-,21-/m0/s1
InChIKey
CDAXKECXRUNDCS-OSZHWHEXSA-N
Compound name
methyl (1S,2S,16E)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.185956 214.7
[M+Na]+ 375.167898 212.6
[M-H]- 351.171404 213.5
[M+NH4]+ 370.212503 213.5
[M+K]+ 391.141838 212.9
[M+H-H2O]+ 335.175940 209.6
[M+HCOO]- 397.176881 213.7
[M+CH3COO]- 411.192531 213.8
[M+Na-2H]- 373.153346 214.0
[M]+ 352.17813142 213.6
[M]- 352.17922858 213.6
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.