CID 153515493

Lacutoclax

Structural Information

Molecular Formula
C48H55ClN8O7S
SMILES
C[C@@H]1CN(C2=C(O1)N=C3C(=C2)C=CN3)C4=C(C=CC(=C4)N5CCN(CC5)CC6=C(CC(CC6)(C)C)C7=CC=C(C=C7)Cl)C(=O)NS(=O)(=O)C8=CC(=C(C=C8)NCC9CCOCC9)[N+](=O)[O-]
InChI
InChI=1S/C48H55ClN8O7S/c1-31-29-56(44-24-34-13-17-50-45(34)52-47(44)64-31)42-25-37(55-20-18-54(19-21-55)30-35-12-16-48(2,3)27-40(35)33-4-6-36(49)7-5-33)8-10-39(42)46(58)53-65(61,62)38-9-11-41(43(26-38)57(59)60)51-28-32-14-22-63-23-15-32/h4-11,13,17,24-26,31-32,51H,12,14-16,18-23,27-30H2,1-3H3,(H,50,52)(H,53,58)/t31-/m1/s1
InChIKey
CCDRQWAEZGRMTP-WJOKGBTCSA-N
Compound name
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

922.3603 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.36758 241.0
[M+Na]+ 945.34952 250.8
[M-H]- 921.35302 238.9
[M+NH4]+ 940.39412 245.9
[M+K]+ 961.32346 240.4
[M+H-H2O]+ 905.35756 226.6
[M+HCOO]- 967.35850 247.4
[M+CH3COO]- 981.37415 250.8
[M+Na-2H]- 943.33497 265.8
[M]+ 922.35975 285.6
[M]- 922.36085 285.6
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