CID 15958612

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

Structural Information

Molecular Formula
C30H47N5O9S
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)N4CCCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H47N5O9S/c1-8-18-16-30(18,25(38)33-45(41,42)20-11-12-20)32-23(36)21-15-19(43-27(40)34-13-9-10-14-34)17-35(21)24(37)22(28(2,3)4)31-26(39)44-29(5,6)7/h8,18-22H,1,9-17H2,2-7H3,(H,31,39)(H,32,36)(H,33,38)/t18?,19-,21+,22-,30?/m1/s1
InChIKey
NVCQQXFWQHLSGV-SFUGMPFKSA-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] pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.30945 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.31673 224.3
[M+Na]+ 676.29867 220.6
[M-H]- 652.30217 230.6
[M+NH4]+ 671.34327 218.1
[M+K]+ 692.27261 219.3
[M+H-H2O]+ 636.30671 225.6
[M+HCOO]- 698.30765 226.5
[M+CH3COO]- 712.32330 265.4
[M+Na-2H]- 674.28412 222.0
[M]+ 653.30890 231.3
[M]- 653.31000 231.3
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.