CID 156464216

Nx-5948

Structural Information

Molecular Formula
C42H54N12O5
SMILES
CN1CCN(C1=O)[C@@H]2CCCN(C2)C3=CN=C(C(=N3)NC4=CC=C(C=C4)C5CCN(CC5)CC6CCN(CC6)C7=CN=C(C=C7)C(=O)N[C@H]8CCC(=O)NC8=O)C(=O)N
InChI
InChI=1S/C42H54N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h4-9,23-24,27,29,32,34H,2-3,10-22,25-26H2,1H3,(H2,43,56)(H,46,48)(H,47,57)(H,49,55,58)/t32-,34+/m1/s1
InChIKey
HPTPDBYCFHFWJG-CWTKIQHKSA-N
Compound name
3-[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]pyridin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

806.434 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.44128 284.4
[M+Na]+ 829.42322 289.3
[M+NH4]+ 824.46782 287.6
[M+K]+ 845.39716 288.3
[M-H]- 805.42672 282.7
[M+Na-2H]- 827.40867 295.4
[M]+ 806.43345 286.4
[M]- 806.43455 286.4
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

patents stripe