CID 16076930

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[(6-phenyl-2-pyridinyl)oxy]methyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C34H43N5O8S
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)COC4=CC=CC(=N4)C5=CC=CC=C5)NC(=O)OC
InChI
InChI=1S/C34H43N5O8S/c1-6-23-18-34(23,31(42)38-48(44,45)24-15-16-24)37-29(40)26-17-21(19-39(26)30(41)28(33(2,3)4)36-32(43)46-5)20-47-27-14-10-13-25(35-27)22-11-8-7-9-12-22/h6-14,21,23-24,26,28H,1,15-20H2,2-5H3,(H,36,43)(H,37,40)(H,38,42)/t21-,23-,26+,28-,34-/m1/s1
InChIKey
SUKYUDRLQZMBKO-GCLPDNMCSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-phenylpyridin-2-yl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.28326 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.29054 233.9
[M+Na]+ 704.27248 231.7
[M-H]- 680.27598 242.7
[M+NH4]+ 699.31708 224.6
[M+K]+ 720.24642 229.5
[M+H-H2O]+ 664.28052 231.2
[M+HCOO]- 726.28146 240.4
[M+CH3COO]- 740.29711 272.1
[M+Na-2H]- 702.25793 232.0
[M]+ 681.28271 241.6
[M]- 681.28381 241.6
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.