CID 67446188

Protac bet-binding moiety 2

Structural Information

Molecular Formula
C20H17ClN4O4S
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C20H17ClN4O4S/c1-9-15-16(11-4-6-12(21)7-5-11)22-13(8-14(26)29-3)18-24-23-10(2)25(18)19(15)30-17(9)20(27)28/h4-7,13H,8H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKey
LZXZWZXAVDJSIL-ZDUSSCGKSA-N
Compound name
(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

444.06592 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.07320 201.4
[M+Na]+ 467.05514 213.3
[M+NH4]+ 462.09974 206.1
[M+K]+ 483.02908 210.5
[M-H]- 443.05864 202.1
[M+Na-2H]- 465.04059 203.9
[M]+ 444.06537 203.9
[M]- 444.06647 203.9
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