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]+ 371.178776 189.5
[M+Na]+ 393.160718 195.0
[M-H]- 369.164224 194.5
[M+NH4]+ 388.205323 202.6
[M+K]+ 409.134658 187.9
[M+H-H2O]+ 353.168760 182.4
[M+HCOO]- 415.169701 199.2
[M+CH3COO]- 429.185351 197.6
[M+Na-2H]- 391.146166 187.1
[M]+ 370.17095142 186.7
[M]- 370.17204858 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.