CID 16076919

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

Structural Information

Molecular Formula
C30H43N7O9S
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(=NC=C4)N5CCOCC5)NC(=O)OC
InChI
InChI=1S/C30H43N7O9S/c1-6-18-16-30(18,26(40)35-47(42,43)20-7-8-20)34-24(38)21-15-19(17-37(21)25(39)23(29(2,3)4)33-28(41)44-5)46-22-9-10-31-27(32-22)36-11-13-45-14-12-36/h6,9-10,18-21,23H,1,7-8,11-17H2,2-5H3,(H,33,41)(H,34,38)(H,35,40)/t18-,19-,21+,23-,30-/m1/s1
InChIKey
PKKXLIWFFWDAJV-YJSQQOPTSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-morpholin-4-ylpyrimidin-4-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

677.2843 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.29158 239.9
[M+Na]+ 700.27352 237.1
[M-H]- 676.27702 246.9
[M+NH4]+ 695.31812 227.4
[M+K]+ 716.24746 235.9
[M+H-H2O]+ 660.28156 237.2
[M+HCOO]- 722.28250 241.1
[M+CH3COO]- 736.29815 270.9
[M+Na-2H]- 698.25897 232.2
[M]+ 677.28375 245.5
[M]- 677.28485 245.5
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.