CID 16076931

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[[6-(3-furanyl)-2-pyridinyl]oxy]methyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C32H41N5O9S
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=COC=C5)NC(=O)OC
InChI
InChI=1S/C32H41N5O9S/c1-6-21-15-32(21,29(40)36-47(42,43)22-10-11-22)35-27(38)24-14-19(16-37(24)28(39)26(31(2,3)4)34-30(41)44-5)17-46-25-9-7-8-23(33-25)20-12-13-45-18-20/h6-9,12-13,18-19,21-22,24,26H,1,10-11,14-17H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,21-,24+,26-,32-/m1/s1
InChIKey
ISDCYIYCWMXVCS-KKZSJMBXSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[6-(furan-3-yl)-2-pyridinyl]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

671.2625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.26978 228.3
[M+Na]+ 694.25172 226.7
[M-H]- 670.25522 238.7
[M+NH4]+ 689.29632 220.0
[M+K]+ 710.22566 225.9
[M+H-H2O]+ 654.25976 227.5
[M+HCOO]- 716.26070 234.9
[M+CH3COO]- 730.27635 269.5
[M+Na-2H]- 692.23717 226.5
[M]+ 671.26195 238.1
[M]- 671.26305 238.1
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.