CID 3078955

Brn 4217133

Structural Information

Molecular Formula
C22H32N6O2S2
SMILES
CC1=CC(=NC(=N1)N2CCOCC2)SCCCCSC3=NC(=NC(=C3)C)N4CCOCC4
InChI
InChI=1S/C22H32N6O2S2/c1-17-15-19(25-21(23-17)27-5-9-29-10-6-27)31-13-3-4-14-32-20-16-18(2)24-22(26-20)28-7-11-30-12-8-28/h15-16H,3-14H2,1-2H3
InChIKey
HLOXHRWGGQTCCL-UHFFFAOYSA-N
Compound name
4-[4-methyl-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)sulfanylbutylsulfanyl]pyrimidin-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.20282 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.21010 208.8
[M+Na]+ 499.19204 213.8
[M-H]- 475.19554 212.4
[M+NH4]+ 494.23664 206.6
[M+K]+ 515.16598 207.1
[M+H-H2O]+ 459.20008 196.6
[M+HCOO]- 521.20102 206.8
[M+CH3COO]- 535.21667 212.8
[M+Na-2H]- 497.17749 205.3
[M]+ 476.20227 207.6
[M]- 476.20337 207.6
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.