CID 3009355

Vicriviroc

Structural Information

Molecular Formula
C28H38F3N5O2
SMILES
C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C
InChI
InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
InChIKey
CNPVJJQCETWNEU-CYFREDJKSA-N
Compound name
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

187
References

13765
Patents

533.2977 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.30498 229.8
[M+Na]+ 556.28692 237.9
[M+NH4]+ 551.33152 232.3
[M+K]+ 572.26086 231.1
[M-H]- 532.29042 228.8
[M+Na-2H]- 554.27237 233.6
[M]+ 533.29715 230.4
[M]- 533.29825 230.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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