CID 165547

Calpurnine

Structural Information

Molecular Formula
C20H27N3O3
SMILES
C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5
InChI
InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14-,15-,17+,18-/m0/s1
InChIKey
YFRYJFMFQOBOSY-YDRHNJASSA-N
Compound name
[(1S,2S,4S,9S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

357.20523 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.21251 188.1
[M+Na]+ 380.19445 196.7
[M+NH4]+ 375.23905 195.5
[M+K]+ 396.16839 192.2
[M-H]- 356.19795 189.0
[M+Na-2H]- 378.17990 186.4
[M]+ 357.20468 189.1
[M]- 357.20578 189.1
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.