CID 16076916

(2s,4r)-1-[(2s)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethyl-butanoyl]-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-4-(4-thiazol-2-ylpyrimidin-2-yl)oxy-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C32H41N7O7S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=CC(=N4)C5=NC=CS5)NC(=O)CC6CC6
InChI
InChI=1S/C32H41N7O7S2/c1-5-19-16-32(19,29(43)38-48(44,45)21-8-9-21)37-26(41)23-15-20(46-30-34-11-10-22(35-30)27-33-12-13-47-27)17-39(23)28(42)25(31(2,3)4)36-24(40)14-18-6-7-18/h5,10-13,18-21,23,25H,1,6-9,14-17H2,2-4H3,(H,36,40)(H,37,41)(H,38,43)/t19-,20-,23+,25-,32-/m1/s1
InChIKey
VHFBDLNUODFESE-XWKIDXCESA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.2509 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.25818 223.6
[M+Na]+ 722.24012 219.1
[M-H]- 698.24362 229.3
[M+NH4]+ 717.28472 211.1
[M+K]+ 738.21406 216.6
[M+H-H2O]+ 682.24816 225.3
[M+HCOO]- 744.24910 223.7
[M+CH3COO]- 758.26475 267.1
[M+Na-2H]- 720.22557 219.2
[M]+ 699.25035 229.7
[M]- 699.25145 229.7
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

No patent data available for this compound.