CID 454728

147920-13-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

89
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

patents stripe