CID 46229104

Picrinine

Structural Information

Molecular Formula
C20H22N2O3
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)C(=O)OC
InChI
InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,19-,20-/m0/s1
InChIKey
BDXYPHKGNUGUFG-VETGLWQVSA-N
Compound name
methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

50
Patents

338.16306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17034 176.6
[M+Na]+ 361.15228 183.6
[M-H]- 337.15578 178.3
[M+NH4]+ 356.19688 199.8
[M+K]+ 377.12622 178.1
[M+H-H2O]+ 321.16032 169.8
[M+HCOO]- 383.16126 183.6
[M+CH3COO]- 397.17691 185.5
[M+Na-2H]- 359.13773 176.4
[M]+ 338.16251 177.1
[M]- 338.16361 177.1
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.