CID 146001064

Asaretoclax

Structural Information

Molecular Formula
C47H57F2N7O7S
SMILES
CC1(CCC(=C(C1)C23CC(C2)(C3)C(F)F)CN4CCN(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)C
InChI
InChI=1S/C47H57F2N7O7S/c1-44(2)12-10-32(37(23-44)46-27-47(28-46,29-46)43(48)49)26-54-16-18-55(19-17-54)33-4-6-36(40(21-33)63-34-20-31-11-15-50-41(31)52-25-34)42(57)53-64(61,62)35-5-7-38(39(22-35)56(59)60)51-24-30-8-13-45(3,58)14-9-30/h4-7,11,15,20-22,25,30,43,51,58H,8-10,12-14,16-19,23-24,26-29H2,1-3H3,(H,50,52)(H,53,57)
InChIKey
DREKSGOBSPWACW-UHFFFAOYSA-N
Compound name
4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

901.4008 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.40808 274.8
[M+Na]+ 924.39002 282.0
[M-H]- 900.39352 273.6
[M+NH4]+ 919.43462 277.8
[M+K]+ 940.36396 270.9
[M+H-H2O]+ 884.39806 260.3
[M+HCOO]- 946.39900 278.6
[M+CH3COO]- 960.41465 295.8
[M+Na-2H]- 922.37547 289.8
[M]+ 901.40025 304.3
[M]- 901.40135 304.3
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

No patent data available for this compound.