CID 392291

Nsc692425

Structural Information

Molecular Formula
C22H20N2O5S
SMILES
C1CC(=CN(C1)CC(=O)O)C(=O)C2=CC3=CC=CC=C3N2S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H20N2O5S/c25-21(26)15-23-12-6-8-17(14-23)22(27)20-13-16-7-4-5-11-19(16)24(20)30(28,29)18-9-2-1-3-10-18/h1-5,7,9-11,13-14H,6,8,12,15H2,(H,25,26)
InChIKey
RUDGTWFVRLKSCO-UHFFFAOYSA-N
Compound name
2-[5-[1-(benzenesulfonyl)indole-2-carbonyl]-3,4-dihydro-2H-pyridin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.10928 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11656 198.5
[M+Na]+ 447.09850 205.3
[M-H]- 423.10200 205.4
[M+NH4]+ 442.14310 207.4
[M+K]+ 463.07244 199.9
[M+H-H2O]+ 407.10654 189.9
[M+HCOO]- 469.10748 209.6
[M+CH3COO]- 483.12313 219.7
[M+Na-2H]- 445.08395 198.9
[M]+ 424.10873 201.2
[M]- 424.10983 201.2
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.