CID 118910268

Tapotoclax

Structural Information

Molecular Formula
C33H41ClN2O5S
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)NS(=O)(=O)[C@@H]1C)OC
InChI
InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1
InChIKey
JQNINBDKGLWYMU-GEAQBIRJSA-N
Compound name
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-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
4
Annotation Hits

9
References

1087
Patents

612.2425 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.24978 239.2
[M+Na]+ 635.23172 243.7
[M-H]- 611.23522 240.4
[M+NH4]+ 630.27632 238.3
[M+K]+ 651.20566 244.1
[M+H-H2O]+ 595.23976 229.1
[M+HCOO]- 657.24070 231.0
[M+CH3COO]- 671.25635 240.6
[M+Na-2H]- 633.21717 237.0
[M]+ 612.24195 243.0
[M]- 612.24305 243.0
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