CID 16076915

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

Structural Information

Molecular Formula
C33H42N6O8S
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=CC=CO5)NC(=O)CC6CC6
InChI
InChI=1S/C33H42N6O8S/c1-5-20-17-33(20,30(43)38-48(44,45)22-10-11-22)37-28(41)24-16-21(47-31-34-13-12-23(35-31)25-7-6-14-46-25)18-39(24)29(42)27(32(2,3)4)36-26(40)15-19-8-9-19/h5-7,12-14,19-22,24,27H,1,8-11,15-18H2,2-4H3,(H,36,40)(H,37,41)(H,38,43)/t20-,21-,24+,27-,33-/m1/s1
InChIKey
UIPMRTPCKGJSAT-VLDVOICWSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[4-(furan-2-yl)pyrimidin-2-yl]oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2785 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.28578 221.9
[M+Na]+ 705.26772 217.8
[M-H]- 681.27122 230.0
[M+NH4]+ 700.31232 209.5
[M+K]+ 721.24166 217.4
[M+H-H2O]+ 665.27576 223.2
[M+HCOO]- 727.27670 224.9
[M+CH3COO]- 741.29235 267.6
[M+Na-2H]- 703.25317 217.2
[M]+ 682.27795 229.1
[M]- 682.27905 229.1
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.