CID 10408514

Tcs-ox2-29

Structural Information

Molecular Formula
C23H31N3O3
SMILES
CC(C)(C)[C@@H](C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3
InChI
InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1
InChIKey
COFVZFLCAOUMJT-OAQYLSRUSA-N
Compound name
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

78
References

61
Patents

397.23654 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.24382 198.2
[M+Na]+ 420.22576 209.3
[M+NH4]+ 415.27036 203.8
[M+K]+ 436.19970 203.3
[M-H]- 396.22926 200.8
[M+Na-2H]- 418.21121 203.3
[M]+ 397.23599 200.4
[M]- 397.23709 200.4
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