CID 10028135

1s9w4wj8wl

Structural Information

Molecular Formula
C23H28N8O2S
SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CC[N+](CC5)(C)[O-]
InChI
InChI=1S/C23H28N8O2S/c1-15-13-20(29-28-15)25-19-14-21(30-9-11-31(2,33)12-10-30)27-23(26-19)34-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
InChIKey
CJZYEATYOSBZON-UHFFFAOYSA-N
Compound name
N-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

480.2056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.21288 206.9
[M+Na]+ 503.19482 221.3
[M+NH4]+ 498.23942 213.7
[M+K]+ 519.16876 216.4
[M-H]- 479.19832 220.2
[M+Na-2H]- 501.18027 218.4
[M]+ 480.20505 214.1
[M]- 480.20615 214.1
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

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