CID 146261163

Zamzetoclax

Structural Information

Molecular Formula
C38H46ClN5O6S
SMILES
C[C@H]1C/C=C\[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCC5=C4C=CC(=C5)Cl)COC6=C3C=C(C=C6)C(=O)N=S(=O)(C1)NC(=O)C7=CN(N=C7OC)C)OC
InChI
InChI=1S/C38H46ClN5O6S/c1-24-7-5-9-33(48-3)29-13-10-27(29)19-44-22-38(16-6-8-25-17-28(39)12-14-31(25)38)23-50-34-15-11-26(18-32(34)44)35(45)41-51(47,21-24)42-36(46)30-20-43(2)40-37(30)49-4/h5,9,11-12,14-15,17-18,20,24,27,29,33H,6-8,10,13,16,19,21-23H2,1-4H3,(H,41,42,45,46,47)/b9-5-/t24-,27-,29+,33-,38-,51?/m0/s1
InChIKey
GRGIAFGOQJYTKU-IEWOJIIMSA-N
Compound name
N-[(3'R,4S,6'R,7'S,8'Z,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13lambda6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

735.2857 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.292976 261.5
[M+Na]+ 758.274918 265.1
[M-H]- 734.278424 265.0
[M+NH4]+ 753.319523 255.3
[M+K]+ 774.248858 267.5
[M+H-H2O]+ 718.282960 248.7
[M+HCOO]- 780.283901 254.2
[M+CH3COO]- 794.299551 261.3
[M+Na-2H]- 756.260366 257.5
[M]+ 735.28515142 269.1
[M]- 735.28624858 269.1
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