CID 166488980

Bbo-8520

Structural Information

Molecular Formula
C35H33F6N7O2S
SMILES
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)F)OC[C@@]67CCCN6C[C@@H](C7)F
InChI
InChI=1S/C35H33F6N7O2S/c1-4-25(49)47-13-18(3)48(14-17(47)2)32-21-10-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(12-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-8-5-9-46(34)15-19(36)11-34/h4,6-7,10,17-19H,1,5,8-9,11,13-16,43H2,2-3H3/t17-,18+,19-,34+/m1/s1
InChIKey
RIVFEDYNLHJKEZ-VHJOERAISA-N
Compound name
2-amino-4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

729.23206 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.23934 260.0
[M+Na]+ 752.22128 270.9
[M-H]- 728.22478 259.4
[M+NH4]+ 747.26588 260.8
[M+K]+ 768.19522 257.6
[M+H-H2O]+ 712.22932 241.3
[M+HCOO]- 774.23026 254.2
[M+CH3COO]- 788.24591 259.9
[M+Na-2H]- 750.20673 246.7
[M]+ 729.23151 252.4
[M]- 729.23261 252.4
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