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]+ 353.18596 172.3
[M+Na]+ 375.16790 172.3
[M+NH4]+ 370.21250 172.3
[M+K]+ 391.14184 172.2
[M-H]- 351.17140 172.3
[M+Na-2H]- 373.15335 172.1
[M]+ 352.17813 172.3
[M]- 352.17923 172.3
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.