CID 454733

147920-18-1

Structural Information

Molecular Formula
C22H27N5O4S
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=C(C=C4)OS(=O)(=O)C
InChI
InChI=1S/C22H27N5O4S/c1-15(2)24-18-5-4-8-23-21(18)26-9-11-27(12-10-26)22(28)20-13-16-6-7-17(14-19(16)25-20)31-32(3,29)30/h4-8,13-15,24-25H,9-12H2,1-3H3
InChIKey
KOWJSJLFCQAMQC-UHFFFAOYSA-N
Compound name
[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-6-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.17838 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18566 206.9
[M+Na]+ 480.16760 212.6
[M-H]- 456.17110 211.1
[M+NH4]+ 475.21220 211.9
[M+K]+ 496.14154 206.8
[M+H-H2O]+ 440.17564 197.3
[M+HCOO]- 502.17658 214.6
[M+CH3COO]- 516.19223 229.9
[M+Na-2H]- 478.15305 206.8
[M]+ 457.17783 208.1
[M]- 457.17893 208.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.