CID 129320292

Chebi:138462

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CC[C@]12C[C@@](C3=NC4=CC=CC=C4[C@]35[C@H]1N(CC5)CC=C2)(C(=O)OC)O
InChI
InChI=1S/C21H24N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,17,25H,3,10-13H2,1-2H3/t17-,19-,20-,21+/m0/s1
InChIKey
DZPMBJHSZPWWDS-ZIBCJSCZSA-N
Compound name
methyl (1R,10R,12R,19S)-12-ethyl-10-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
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 185.1
[M+Na]+ 375.167898 193.2
[M-H]- 351.171404 188.0
[M+NH4]+ 370.212503 207.6
[M+K]+ 391.141838 187.4
[M+H-H2O]+ 335.175940 176.2
[M+HCOO]- 397.176881 196.1
[M+CH3COO]- 411.192531 194.3
[M+Na-2H]- 373.153346 187.9
[M]+ 352.17813142 186.0
[M]- 352.17922858 186.0
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.