CID 138669688

Murizatoclax

Structural Information

Molecular Formula
C42H57ClN4O5S
SMILES
C[C@H]1C/C=C/[C@@]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCC5=C4C=CC(=C5)Cl)COC6=C3C=C(C=C6)C(=O)NS(=O)(=O)[C@@H]1C)(CN7CCN8CCCC[C@@H]8C7)OC
InChI
InChI=1S/C42H57ClN4O5S/c1-29-8-6-18-42(51-3,27-45-20-21-46-19-5-4-10-35(46)25-45)37-14-11-33(37)24-47-26-41(17-7-9-31-22-34(43)13-15-36(31)41)28-52-39-16-12-32(23-38(39)47)40(48)44-53(49,50)30(29)2/h6,12-13,15-16,18,22-23,29-30,33,35,37H,4-5,7-11,14,17,19-21,24-28H2,1-3H3,(H,44,48)/b18-6+/t29-,30+,33-,35+,37+,41-,42-/m0/s1
InChIKey
BJTFTQIBRVBSBH-VCQPVEJUSA-N
Compound name
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13lambda6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

383
Patents

764.37384 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.38112 263.9
[M+Na]+ 787.36306 269.0
[M+NH4]+ 782.40766 268.0
[M+K]+ 803.33700 257.0
[M-H]- 763.36656 265.7
[M+Na-2H]- 785.34851 262.3
[M]+ 764.37329 264.9
[M]- 764.37439 264.9
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