CID 166168413

Cft1946

Structural Information

Molecular Formula
C45H49F2N11O9S
SMILES
CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)OC2=CC3=C(C=C2)N=CN(C3=O)[C@@H]4CC5(CCN(CC5)C(=O)CC6(CCN(CC6)C7=C(C=C8C(=C7)N(N=C8N9CCC(=O)NC9=O)C)F)O)OC4)C#N
InChI
InChI=1S/C45H49F2N11O9S/c1-4-53(2)68(64,65)52-35-8-6-32(46)40(31(35)24-48)67-28-5-7-34-29(19-28)42(61)58(26-49-34)27-22-45(66-25-27)12-17-56(18-13-45)39(60)23-44(63)10-15-55(16-11-44)37-21-36-30(20-33(37)47)41(51-54(36)3)57-14-9-38(59)50-43(57)62/h5-8,19-21,26-27,52,63H,4,9-18,22-23,25H2,1-3H3,(H,50,59,62)/t27-/m1/s1
InChIKey
OCDRMYDQTIPVOI-HHHXNRCGSA-N
Compound name
(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

957.34033 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.34761 274.2
[M+Na]+ 980.32955 280.8
[M-H]- 956.33305 261.7
[M+NH4]+ 975.37415 273.5
[M+K]+ 996.30349 267.1
[M+H-H2O]+ 940.33759 256.1
[M+HCOO]- 1002.3385 274.2
[M+CH3COO]- 1016.3542 276.8
[M+Na-2H]- 978.31500 275.9
[M]+ 957.33978 295.4
[M]- 957.34088 295.4
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