CID 9830504

Abt-299

Structural Information

Molecular Formula
C32H28FN4O4S
SMILES
CC(=O)OC[N+]1=CC=CC(=C1)[C@@H]2N3C=CC(=C3CS2)C(=O)C4=CN(C5=C4C=CC(=C5)C6=CC=C(C=C6)F)C(=O)N(C)C
InChI
InChI=1S/C32H28FN4O4S/c1-20(38)41-19-35-13-4-5-23(16-35)31-36-14-12-26(29(36)18-42-31)30(39)27-17-37(32(40)34(2)3)28-15-22(8-11-25(27)28)21-6-9-24(33)10-7-21/h4-17,31H,18-19H2,1-3H3/q+1/t31-/m1/s1
InChIKey
QWJUQXUPQOVZHR-WJOKGBTCSA-N
Compound name
[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

89
Patents

583.1815 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.18878 243.0
[M+Na]+ 606.17072 249.4
[M-H]- 582.17422 256.3
[M+NH4]+ 601.21532 249.8
[M+K]+ 622.14466 239.7
[M+H-H2O]+ 566.17876 236.3
[M+HCOO]- 628.17970 255.1
[M+CH3COO]- 642.19535 250.9
[M+Na-2H]- 604.15617 236.9
[M]+ 583.18095 249.6
[M]- 583.18205 249.6
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.