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

8
Patents

735.2857 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.29298 261.5
[M+Na]+ 758.27492 265.1
[M-H]- 734.27842 265.0
[M+NH4]+ 753.31952 255.3
[M+K]+ 774.24886 267.5
[M+H-H2O]+ 718.28296 248.7
[M+HCOO]- 780.28390 254.2
[M+CH3COO]- 794.29955 261.3
[M+Na-2H]- 756.26037 257.5
[M]+ 735.28515 269.1
[M]- 735.28625 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