CID 15958704

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

Structural Information

Molecular Formula
C35H46N4O8
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)O
InChI
InChI=1S/C35H46N4O8/c1-9-22-18-35(22,30(42)43)38-28(40)26-17-23(19-39(26)29(41)27(33(3,4)5)37-32(45)47-34(6,7)8)46-31(44)36-20(2)24-16-12-14-21-13-10-11-15-25(21)24/h9-16,20,22-23,26-27H,1,17-19H2,2-8H3,(H,36,44)(H,37,45)(H,38,40)(H,42,43)/t20-,22?,23-,26+,27-,35?/m1/s1
InChIKey
SUYDTWGHHJTYPQ-UFVMPOBFSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.33154 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.33882 238.6
[M+Na]+ 673.32076 236.9
[M-H]- 649.32426 244.6
[M+NH4]+ 668.36536 236.2
[M+K]+ 689.29470 236.5
[M+H-H2O]+ 633.32880 235.0
[M+HCOO]- 695.32974 246.5
[M+CH3COO]- 709.34539 274.4
[M+Na-2H]- 671.30621 235.5
[M]+ 650.33099 243.6
[M]- 650.33209 243.6
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.