CID 6481435

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

Structural Information

Molecular Formula
C19H21FN4O6S
SMILES
COC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)S(=O)(=O)N4CCC4
InChI
InChI=1S/C19H21FN4O6S/c1-30-19(27)12-3-4-14(20)15-13(11-21-16(12)15)17(25)18(26)22-7-9-24(10-8-22)31(28,29)23-5-2-6-23/h3-4,11,21H,2,5-10H2,1H3
InChIKey
CGWOIENSZVRAIH-UHFFFAOYSA-N
Compound name
methyl 3-[2-[4-(azetidin-1-ylsulfonyl)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

452.11658 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.12386 200.4
[M+Na]+ 475.10580 203.2
[M-H]- 451.10930 202.1
[M+NH4]+ 470.15040 198.8
[M+K]+ 491.07974 202.9
[M+H-H2O]+ 435.11384 184.8
[M+HCOO]- 497.11478 203.3
[M+CH3COO]- 511.13043 226.2
[M+Na-2H]- 473.09125 196.2
[M]+ 452.11603 208.7
[M]- 452.11713 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

No patent data available for this compound.