CID 146025955

(rel)-ar234960

Structural Information

Molecular Formula
C27H30FN5O5S
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)N2C[C@H]([C@@H](C2)C3=CC(=CC=C3)F)CN4CCN(CC4)C5=CC=CC=N5
InChI
InChI=1S/C27H30FN5O5S/c1-38-25-16-23(33(34)35)8-9-26(25)39(36,37)32-18-21(24(19-32)20-5-4-6-22(28)15-20)17-30-11-13-31(14-12-30)27-7-2-3-10-29-27/h2-10,15-16,21,24H,11-14,17-19H2,1H3/t21-,24+/m1/s1
InChIKey
TUSCHIFEASZBBF-QPPBQGQZSA-N
Compound name
1-[[(3R,4R)-4-(3-fluorophenyl)-1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.1952 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.20248 229.5
[M+Na]+ 578.18442 231.2
[M-H]- 554.18792 237.8
[M+NH4]+ 573.22902 228.2
[M+K]+ 594.15836 220.3
[M+H-H2O]+ 538.19246 219.7
[M+HCOO]- 600.19340 235.5
[M+CH3COO]- 614.20905 240.7
[M+Na-2H]- 576.16987 228.6
[M]+ 555.19465 224.0
[M]- 555.19575 224.0
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.