CID 15958625

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n-[(2-chlorophenyl)methyl]carbamate

Structural Information

Molecular Formula
C33H46ClN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NCC4=CC=CC=C4Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H46ClN5O9S/c1-8-20-16-33(20,28(42)38-49(45,46)22-13-14-22)37-26(40)24-15-21(47-29(43)35-17-19-11-9-10-12-23(19)34)18-39(24)27(41)25(31(2,3)4)36-30(44)48-32(5,6)7/h8-12,20-22,24-25H,1,13-18H2,2-7H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t20?,21-,24+,25-,33?/m1/s1
InChIKey
HHBMJQFAXJWXAP-PMOZICRVSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-[(2-chlorophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.27045 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.27773 227.8
[M+Na]+ 746.25967 224.2
[M-H]- 722.26317 235.1
[M+NH4]+ 741.30427 219.5
[M+K]+ 762.23361 222.5
[M+H-H2O]+ 706.26771 228.3
[M+HCOO]- 768.26865 229.7
[M+CH3COO]- 782.28430 277.9
[M+Na-2H]- 744.24512 233.1
[M]+ 723.26990 238.4
[M]- 723.27100 238.4
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.