CID 289997

Nsc152546

Structural Information

Molecular Formula
C27H31N3O3
SMILES
C1CCN(C1)C(=O)CC2CCN(C(C2O)CC3=CNC4=CC=CC=C43)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H31N3O3/c31-25(29-13-6-7-14-29)17-20-12-15-30(27(33)19-8-2-1-3-9-19)24(26(20)32)16-21-18-28-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,26,28,32H,6-7,12-17H2
InChIKey
XGOOSMIDVTXGGC-UHFFFAOYSA-N
Compound name
2-[1-benzoyl-3-hydroxy-2-(1H-indol-3-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.23654 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.24382 208.3
[M+Na]+ 468.22576 210.6
[M-H]- 444.22926 214.7
[M+NH4]+ 463.27036 215.2
[M+K]+ 484.19970 203.4
[M+H-H2O]+ 428.23380 197.3
[M+HCOO]- 490.23474 218.2
[M+CH3COO]- 504.25039 213.8
[M+Na-2H]- 466.21121 201.4
[M]+ 445.23599 202.2
[M]- 445.23709 202.2
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.