CID 6481437

1h-indole-7-carboxylic acid, 3-[2-[4-[(diethylamino)sulfonyl]-1-piperazinyl]-1,2-dioxoethyl]-4-fluoro-, methyl ester

Structural Information

Molecular Formula
C20H25FN4O6S
SMILES
CCN(CC)S(=O)(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C(=O)OC
InChI
InChI=1S/C20H25FN4O6S/c1-4-24(5-2)32(29,30)25-10-8-23(9-11-25)19(27)18(26)14-12-22-17-13(20(28)31-3)6-7-15(21)16(14)17/h6-7,12,22H,4-5,8-11H2,1-3H3
InChIKey
GDPUVCVWMAMLQP-UHFFFAOYSA-N
Compound name
methyl 3-[2-[4-(diethylsulfamoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

468.1479 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.15518 204.9
[M+Na]+ 491.13712 209.8
[M-H]- 467.14062 207.1
[M+NH4]+ 486.18172 211.4
[M+K]+ 507.11106 207.0
[M+H-H2O]+ 451.14516 196.1
[M+HCOO]- 513.14610 212.3
[M+CH3COO]- 527.16175 233.9
[M+Na-2H]- 489.12257 202.2
[M]+ 468.14735 208.7
[M]- 468.14845 208.7
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

patents stripe