CID 11577159

Schembl4938111

Structural Information

Molecular Formula
C32H46N6
SMILES
CC(C)N1CCC[C@@H]1CN2CCC[C@@H](C2)CN3C4=CC=CC=C4N=C3CN(C)[C@H]5CCCC6=C5N=CC=C6
InChI
InChI=1S/C32H46N6/c1-24(2)37-19-9-13-27(37)22-36-18-8-10-25(20-36)21-38-29-15-5-4-14-28(29)34-31(38)23-35(3)30-16-6-11-26-12-7-17-33-32(26)30/h4-5,7,12,14-15,17,24-25,27,30H,6,8-11,13,16,18-23H2,1-3H3/t25-,27+,30-/m0/s1
InChIKey
RYNSAIDPKSCSKJ-NSROOHRNSA-N
Compound name
(8S)-N-methyl-N-[[1-[[(3S)-1-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methyl]piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

514.3784 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.38568 229.5
[M+Na]+ 537.36762 229.6
[M-H]- 513.37112 236.2
[M+NH4]+ 532.41222 233.2
[M+K]+ 553.34156 221.8
[M+H-H2O]+ 497.37566 214.2
[M+HCOO]- 559.37660 236.0
[M+CH3COO]- 573.39225 232.4
[M+Na-2H]- 535.35307 220.8
[M]+ 514.37785 223.9
[M]- 514.37895 223.9
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

patents stripe