CID 16076913

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[4-(2-thienyl)-2-pyrimidinyl]oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C30H38N6O8S2
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=CS5)NC(=O)OC
InChI
InChI=1S/C30H38N6O8S2/c1-6-17-15-30(17,26(39)35-46(41,42)19-9-10-19)34-24(37)21-14-18(44-27-31-12-11-20(32-27)22-8-7-13-45-22)16-36(21)25(38)23(29(2,3)4)33-28(40)43-5/h6-8,11-13,17-19,21,23H,1,9-10,14-16H2,2-5H3,(H,33,40)(H,34,37)(H,35,39)/t17-,18-,21+,23-,30-/m1/s1
InChIKey
XHUIPUNHICVLGA-IODGLAQCSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-thiophen-2-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.21924 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.22652 227.8
[M+Na]+ 697.20846 226.2
[M-H]- 673.21196 235.6
[M+NH4]+ 692.25306 219.7
[M+K]+ 713.18240 223.0
[M+H-H2O]+ 657.21650 227.4
[M+HCOO]- 719.21744 230.7
[M+CH3COO]- 733.23309 266.7
[M+Na-2H]- 695.19391 226.8
[M]+ 674.21869 236.2
[M]- 674.21979 236.2
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.