CID 167251905

D3s-001

Structural Information

Molecular Formula
C32H35F6N7O3
SMILES
CC1=CC(=C(C(=C1C(F)(F)F)[C@@H]2CC3=C(CO2)C(=NC(=N3)OC[C@@]45CCCN4C[C@@H](C5)F)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F)F)N
InChI
InChI=1S/C32H35F6N7O3/c1-17-10-22(40)27(35)25(26(17)32(36,37)38)24-11-23-21(15-47-24)28(43-8-9-45(29(46)18(2)33)20(14-43)4-6-39)42-30(41-23)48-16-31-5-3-7-44(31)13-19(34)12-31/h10,19-20,24H,2-5,7-9,11-16,40H2,1H3/t19-,20+,24+,31+/m1/s1
InChIKey
JOLORSRKBHXPFT-PNGHJTAWSA-N
Compound name
2-[(2S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

679.27057 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.27785 245.1
[M+Na]+ 702.25979 251.3
[M-H]- 678.26329 241.7
[M+NH4]+ 697.30439 242.1
[M+K]+ 718.23373 240.2
[M+H-H2O]+ 662.26783 222.9
[M+HCOO]- 724.26877 237.9
[M+CH3COO]- 738.28442 243.7
[M+Na-2H]- 700.24524 232.4
[M]+ 679.27002 229.6
[M]- 679.27112 229.6
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