CID 91885443

Mps1-in-3

Structural Information

Molecular Formula
C26H31N7O4S
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC3=C2NC=N3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
InChI
InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)22-7-5-4-6-20(22)29-25-23-24(28-15-27-23)31-26(32-25)30-19-9-8-17(14-21(19)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKey
OFRMASLPWOMYHN-UHFFFAOYSA-N
Compound name
1-[3-methoxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

290
Patents

537.2158 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.22308 222.3
[M+Na]+ 560.20502 227.5
[M-H]- 536.20852 227.5
[M+NH4]+ 555.24962 221.7
[M+K]+ 576.17896 219.9
[M+H-H2O]+ 520.21306 211.5
[M+HCOO]- 582.21400 229.0
[M+CH3COO]- 596.22965 226.6
[M+Na-2H]- 558.19047 224.0
[M]+ 537.21525 222.5
[M]- 537.21635 222.5
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.