CID 16214871

Sch-602539

Structural Information

Molecular Formula
C28H33N3O4
SMILES
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC=CC=N5)[C@H](OC3=O)C
InChI
InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/b12-9+/t17-,19+,21-,22-,23+,24-,26+/m1/s1
InChIKey
IHWKYASJAJITBL-MSGZWQTISA-N
Compound name
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-ylpyridin-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

32
Patents

475.2471 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.25438 219.1
[M+Na]+ 498.23632 230.0
[M+NH4]+ 493.28092 224.8
[M+K]+ 514.21026 224.3
[M-H]- 474.23982 225.1
[M+Na-2H]- 496.22177 221.1
[M]+ 475.24655 222.0
[M]- 475.24765 222.0
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

patents stripe