CID 154699580

Ns00117337

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
C1C[C@@H](NC1)C[C@@H]2CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H26N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,17-18,22-23H,4-5,10-12,14-15H2/t17-,18-/m1/s1
InChIKey
DZPWTXAGCISGJW-QZTJIDSGSA-N
Compound name
(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1715 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17878 189.5
[M+Na]+ 393.16072 195.0
[M-H]- 369.16422 194.5
[M+NH4]+ 388.20532 202.6
[M+K]+ 409.13466 187.9
[M+H-H2O]+ 353.16876 182.4
[M+HCOO]- 415.16970 199.2
[M+CH3COO]- 429.18535 197.6
[M+Na-2H]- 391.14617 187.1
[M]+ 370.17095 186.7
[M]- 370.17205 186.7
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

No patent data available for this compound.