CID 462988

1-[[5-[[(4-methyl-1-piperazinyl)sulfonyl]amino]indol-2-yl]carbonyl]-4-[n-ethyl-n-[3-[(1,1-dimethylethyl)amino]-6-fluoro-2-pyridinyl]amino]piperidine

Structural Information

Molecular Formula
C30H43FN8O3S
SMILES
CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NS(=O)(=O)N4CCN(CC4)C)C5=C(C=CC(=N5)F)NC(C)(C)C
InChI
InChI=1S/C30H43FN8O3S/c1-6-39(28-25(34-30(2,3)4)9-10-27(31)33-28)23-11-13-37(14-12-23)29(40)26-20-21-19-22(7-8-24(21)32-26)35-43(41,42)38-17-15-36(5)16-18-38/h7-10,19-20,23,32,34-35H,6,11-18H2,1-5H3
InChIKey
JGKDWWQATLKFHB-UHFFFAOYSA-N
Compound name
N-[2-[4-[[3-(tert-butylamino)-6-fluoropyridin-2-yl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methylpiperazine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.3163 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.32358 241.6
[M+Na]+ 637.30552 242.6
[M-H]- 613.30902 246.3
[M+NH4]+ 632.35012 238.7
[M+K]+ 653.27946 236.4
[M+H-H2O]+ 597.31356 229.8
[M+HCOO]- 659.31450 243.2
[M+CH3COO]- 673.33015 267.8
[M+Na-2H]- 635.29097 240.9
[M]+ 614.31575 238.0
[M]- 614.31685 238.0
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.