CID 9956146

Jdtic

Structural Information

Molecular Formula
C28H39N3O3
SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O
InChI
InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1
InChIKey
ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Compound name
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

7766
Patents

465.29913 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.30641 217.8
[M+Na]+ 488.28835 227.2
[M+NH4]+ 483.33295 224.0
[M+K]+ 504.26229 219.5
[M-H]- 464.29185 221.5
[M+Na-2H]- 486.27380 222.0
[M]+ 465.29858 220.0
[M]- 465.29968 220.0
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