CID 153988

Bms-181885

Structural Information

Molecular Formula
C25H28N6O3
SMILES
CC1=C(C(=O)C1=O)NC2=CC3=C(C=C2)NC=C3CCCN4CCN(CC4)C5=NC=NC=C5OC
InChI
InChI=1S/C25H28N6O3/c1-16-22(24(33)23(16)32)29-18-5-6-20-19(12-18)17(13-27-20)4-3-7-30-8-10-31(11-9-30)25-21(34-2)14-26-15-28-25/h5-6,12-15,27,29H,3-4,7-11H2,1-2H3
InChIKey
HCXROGVQIBVJTA-UHFFFAOYSA-N
Compound name
3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]amino]-4-methylcyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

460.2223 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.22958 214.8
[M+Na]+ 483.21152 221.3
[M-H]- 459.21502 220.5
[M+NH4]+ 478.25612 211.8
[M+K]+ 499.18546 216.4
[M+H-H2O]+ 443.21956 195.8
[M+HCOO]- 505.22050 228.1
[M+CH3COO]- 519.23615 220.5
[M+Na-2H]- 481.19697 213.4
[M]+ 460.22175 224.7
[M]- 460.22285 224.7
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.