CID 9888983

Neb3etq3ze

Structural Information

Molecular Formula
C26H29N3O3
SMILES
C=CCC1=C(C=CC2=C1CN3[C@H](C2)C(=O)N(CC3=O)C4CCCC4)OCC5=CC=CC=N5
InChI
InChI=1S/C26H29N3O3/c1-2-7-21-22-15-29-23(26(31)28(16-25(29)30)20-9-3-4-10-20)14-18(22)11-12-24(21)32-17-19-8-5-6-13-27-19/h2,5-6,8,11-13,20,23H,1,3-4,7,9-10,14-17H2/t23-/m1/s1
InChIKey
KICURYBWZNZMHQ-HSZRJFAPSA-N
Compound name
(11aR)-2-cyclopentyl-7-prop-2-enyl-8-(pyridin-2-ylmethoxy)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.2209 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22818 209.0
[M+Na]+ 454.21012 213.4
[M-H]- 430.21362 214.6
[M+NH4]+ 449.25472 217.2
[M+K]+ 470.18406 205.7
[M+H-H2O]+ 414.21816 196.3
[M+HCOO]- 476.21910 218.6
[M+CH3COO]- 490.23475 215.0
[M+Na-2H]- 452.19557 205.1
[M]+ 431.22035 204.6
[M]- 431.22145 204.6
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.