CID 15958613

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

Structural Information

Molecular Formula
C31H49N5O9S
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)N4CCCCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H49N5O9S/c1-8-19-17-31(19,26(39)34-46(42,43)21-12-13-21)33-24(37)22-16-20(44-28(41)35-14-10-9-11-15-35)18-36(22)25(38)23(29(2,3)4)32-27(40)45-30(5,6)7/h8,19-23H,1,9-18H2,2-7H3,(H,32,40)(H,33,37)(H,34,39)/t19?,20-,22+,23-,31?/m1/s1
InChIKey
ZWTAOFLALRVHGB-IHRXQCPHSA-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] piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.3251 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.33238 228.5
[M+Na]+ 690.31432 223.8
[M-H]- 666.31782 233.7
[M+NH4]+ 685.35892 220.0
[M+K]+ 706.28826 222.9
[M+H-H2O]+ 650.32236 228.3
[M+HCOO]- 712.32330 228.9
[M+CH3COO]- 726.33895 268.7
[M+Na-2H]- 688.29977 226.4
[M]+ 667.32455 234.0
[M]- 667.32565 234.0
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.