CID 146559796

Nx-2127

Structural Information

Molecular Formula
C39H45N9O5
SMILES
C1CCN(CC1)C2=CN=C(C(=N2)NC3=CC=C(C=C3)C4CCN(CC4)C[C@@H]5CCN(C5)C6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O)C(=O)N
InChI
InChI=1S/C39H45N9O5/c40-35(50)34-36(43-32(21-41-34)46-15-2-1-3-16-46)42-27-6-4-25(5-7-27)26-13-17-45(18-14-26)22-24-12-19-47(23-24)28-8-9-29-30(20-28)39(53)48(38(29)52)31-10-11-33(49)44-37(31)51/h4-9,20-21,24,26,31H,1-3,10-19,22-23H2,(H2,40,50)(H,42,43)(H,44,49,51)/t24-,31?/m0/s1
InChIKey
XLWJWCMQMBVNSG-ACXKHFGCSA-N
Compound name
3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

10
Patents

719.3544 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.36168 258.6
[M+Na]+ 742.34362 255.1
[M-H]- 718.34712 268.1
[M+NH4]+ 737.38822 247.2
[M+K]+ 758.31756 246.9
[M+H-H2O]+ 702.35166 242.3
[M+HCOO]- 764.35260 255.5
[M+CH3COO]- 778.36825 255.9
[M+Na-2H]- 740.32907 244.5
[M]+ 719.35385 244.3
[M]- 719.35495 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

literature stripe

Patent stripe

patents stripe