CID 166522043

2736508-94-2

Structural Information

Molecular Formula
C48H55N11O4
SMILES
CC1=C(C=CC(=C1)C2=C3C=C(NC3=NC=N2)C4=CN=C(C=C4)N5CCN(CC5)CC6CCN(CC6)C7=CC=C(C=C7)C8CCC(=O)NC8=O)[C@@H](C)NC(=O)C9=NC(=NO9)C(C)(C)C
InChI
InChI=1S/C48H55N11O4/c1-29-24-33(8-12-36(29)30(2)52-45(62)46-55-47(56-63-46)48(3,4)5)42-38-25-39(53-43(38)51-28-50-42)34-9-14-40(49-26-34)59-22-20-57(21-23-59)27-31-16-18-58(19-17-31)35-10-6-32(7-11-35)37-13-15-41(60)54-44(37)61/h6-12,14,24-26,28,30-31,37H,13,15-23,27H2,1-5H3,(H,52,62)(H,50,51,53)(H,54,60,61)/t30-,37?/m1/s1
InChIKey
UZDXDTMDMLTEJR-XNAWBMTISA-N
Compound name
3-tert-butyl-N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

849.44385 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.45113 233.4
[M+Na]+ 872.43307 242.2
[M-H]- 848.43657 223.2
[M+NH4]+ 867.47767 234.0
[M+K]+ 888.40701 227.9
[M+H-H2O]+ 832.44111 212.3
[M+HCOO]- 894.44205 235.6
[M+CH3COO]- 908.45770 239.2
[M+Na-2H]- 870.41852 231.8
[M]+ 849.44330 258.0
[M]- 849.44440 258.0
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

patents stripe