CID 149553242

Sonrotoclax

Structural Information

Molecular Formula
C49H59N7O7S
SMILES
CC(C)C1=CC=CC=C1[C@@H]2CCCN2C3CC4(C3)CCN(CC4)C5=CC(=C(C=C5)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)NCC7CCC(CC7)(C)O)[N+](=O)[O-])OC8=CN=C9C(=C8)C=CN9
InChI
InChI=1S/C49H59N7O7S/c1-32(2)39-7-4-5-8-40(39)43-9-6-22-55(43)36-28-49(29-36)19-23-54(24-20-49)35-10-12-41(45(26-35)63-37-25-34-16-21-50-46(34)52-31-37)47(57)53-64(61,62)38-11-13-42(44(27-38)56(59)60)51-30-33-14-17-48(3,58)18-15-33/h4-5,7-8,10-13,16,21,25-27,31-33,36,43,51,58H,6,9,14-15,17-20,22-24,28-30H2,1-3H3,(H,50,52)(H,53,57)/t33?,43-,48?/m0/s1
InChIKey
ZQTKOYMWCCSKON-HCWAPQBJSA-N
Compound name
N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

889.4197 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.42698 257.9
[M+Na]+ 912.40892 269.3
[M-H]- 888.41242 258.9
[M+NH4]+ 907.45352 263.4
[M+K]+ 928.38286 259.5
[M+H-H2O]+ 872.41696 238.0
[M+HCOO]- 934.41790 264.4
[M+CH3COO]- 948.43355 298.4
[M+Na-2H]- 910.39437 278.1
[M]+ 889.41915 301.1
[M]- 889.42025 301.1
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