CID 6481434

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

Structural Information

Molecular Formula
C18H21FN4O6S
SMILES
CN(C)S(=O)(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C(=O)OC
InChI
InChI=1S/C18H21FN4O6S/c1-21(2)30(27,28)23-8-6-22(7-9-23)17(25)16(24)12-10-20-15-11(18(26)29-3)4-5-13(19)14(12)15/h4-5,10,20H,6-9H2,1-3H3
InChIKey
VNLWUZVSPAPJEB-UHFFFAOYSA-N
Compound name
methyl 3-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

440.11658 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12386 196.4
[M+Na]+ 463.10580 202.3
[M-H]- 439.10930 199.0
[M+NH4]+ 458.15040 204.1
[M+K]+ 479.07974 199.9
[M+H-H2O]+ 423.11384 188.0
[M+HCOO]- 485.11478 204.5
[M+CH3COO]- 499.13043 228.2
[M+Na-2H]- 461.09125 194.6
[M]+ 440.11603 199.6
[M]- 440.11713 199.6
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

patents stripe