CID 15958708

1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C30H39F3N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)O)OC(=O)NC3=CC=CC(=C3)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H39F3N4O8/c1-8-16-14-29(16,24(40)41)36-22(38)20-13-19(44-25(42)34-18-11-9-10-17(12-18)30(31,32)33)15-37(20)23(39)21(27(2,3)4)35-26(43)45-28(5,6)7/h8-12,16,19-21H,1,13-15H2,2-7H3,(H,34,42)(H,35,43)(H,36,38)(H,40,41)/t16?,19-,20+,21-,29?/m1/s1
InChIKey
DUXGMTDGBPWTKM-DIDIBCONSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

640.272 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.27928 225.3
[M+Na]+ 663.26122 225.7
[M-H]- 639.26472 227.9
[M+NH4]+ 658.30582 229.7
[M+K]+ 679.23516 224.5
[M+H-H2O]+ 623.26926 220.1
[M+HCOO]- 685.27020 225.4
[M+CH3COO]- 699.28585 268.6
[M+Na-2H]- 661.24667 223.1
[M]+ 640.27145 226.7
[M]- 640.27255 226.7
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

patents stripe