CID 500708

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-[2-(2-methyl(1,3-thiazol-4-yl))(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C35H43N5O7S
SMILES
CC1=NC(=CS1)C2=NC3=CC=CC=C3C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C35H43N5O7S/c1-9-20-16-35(20,31(43)44)39-29(41)26-14-21(17-40(26)30(42)28(33(3,4)5)38-32(45)47-34(6,7)8)46-27-15-24(25-18-48-19(2)36-25)37-23-13-11-10-12-22(23)27/h9-13,15,18,20-21,26,28H,1,14,16-17H2,2-8H3,(H,38,45)(H,39,41)(H,43,44)/t20-,21+,26-,28+,35?/m0/s1
InChIKey
VSGJNIKJSXWQCK-OVUDQCBCSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.2883 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.29558 248.0
[M+Na]+ 700.27752 249.5
[M-H]- 676.28102 256.1
[M+NH4]+ 695.32212 244.7
[M+K]+ 716.25146 246.6
[M+H-H2O]+ 660.28556 244.4
[M+HCOO]- 722.28650 252.8
[M+CH3COO]- 736.30215 273.0
[M+Na-2H]- 698.26297 245.1
[M]+ 677.28775 257.6
[M]- 677.28885 257.6
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.