CID 149429863

Bms-986365

Structural Information

Molecular Formula
C41H45F3N8O5S
SMILES
CCC1=C(C=CC(=C1)N2C(=S)N(C(=O)C2(C)C)C3=CC(=C(C=C3)C#N)C(F)(F)F)OCCN4CCN([C@@H](C4)C)CC(=O)NC5=CC=CC(=C5)NC6CCC(=O)NC6=O
InChI
InChI=1S/C41H45F3N8O5S/c1-5-26-19-31(52-39(58)51(38(56)40(52,3)4)30-10-9-27(22-45)32(21-30)41(42,43)44)11-13-34(26)57-18-17-49-15-16-50(25(2)23-49)24-36(54)47-29-8-6-7-28(20-29)46-33-12-14-35(53)48-37(33)55/h6-11,13,19-21,25,33,46H,5,12,14-18,23-24H2,1-4H3,(H,47,54)(H,48,53,55)/t25-,33?/m1/s1
InChIKey
YUVGVJYLOFTILT-NHYGQJMQSA-N
Compound name
2-[(2R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

818.31854 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.32582 282.7
[M+Na]+ 841.30776 285.3
[M-H]- 817.31126 284.1
[M+NH4]+ 836.35236 271.8
[M+K]+ 857.28170 275.2
[M+H-H2O]+ 801.31580 261.6
[M+HCOO]- 863.31674 275.6
[M+CH3COO]- 877.33239 301.6
[M+Na-2H]- 839.29321 291.3
[M]+ 818.31799 271.7
[M]- 818.31909 271.7
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