CID 53259022

Radalbuvir

Structural Information

Molecular Formula
C30H41NO6S
SMILES
CC1=CC[C@@H](CC1)C(=O)N(C2CCC(CC2)(CO[C@H]3CCOC3)O)C4=C(SC(=C4)C#CC(C)(C)C)C(=O)O
InChI
InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22?,23-,30?/m0/s1
InChIKey
MUICUPWICXUNRS-UVXQUXCMSA-N
Compound name
5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

530
Patents

543.26544 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.27272 216.7
[M+Na]+ 566.25466 220.6
[M+NH4]+ 561.29926 218.7
[M+K]+ 582.22860 214.9
[M-H]- 542.25816 212.5
[M+Na-2H]- 564.24011 216.6
[M]+ 543.26489 215.4
[M]- 543.26599 215.4
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

patents stripe