CID 139503236

Potrasertib

Structural Information

Molecular Formula
C28H30Cl2N8O
SMILES
C[C@@H]1CN(C[C@@H](N1C)C)C2=C(C=C(C=C2)NC3=NC=C4C(=N3)N5CCN=C5N(C4=O)C6=C(C=CC=C6Cl)Cl)C
InChI
InChI=1S/C28H30Cl2N8O/c1-16-12-19(8-9-23(16)36-14-17(2)35(4)18(3)15-36)33-27-32-13-20-25(34-27)37-11-10-31-28(37)38(26(20)39)24-21(29)6-5-7-22(24)30/h5-9,12-13,17-18H,10-11,14-15H2,1-4H3,(H,32,33,34)/t17-,18+
InChIKey
BNVDJVMTLDUCGH-HDICACEKSA-N
Compound name
7-(2,6-dichlorophenyl)-12-[3-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

564.19196 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.19924 243.9
[M+Na]+ 587.18118 253.2
[M-H]- 563.18468 247.9
[M+NH4]+ 582.22578 243.3
[M+K]+ 603.15512 242.3
[M+H-H2O]+ 547.18922 227.4
[M+HCOO]- 609.19016 240.2
[M+CH3COO]- 623.20581 246.7
[M+Na-2H]- 585.16663 237.1
[M]+ 564.19141 244.3
[M]- 564.19251 244.3
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.