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
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 |