CID 500744

(2r)-1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[7-methoxy-2-[2-(methylsulfonylmethyl)thiazol-4-yl]-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H47N5O10S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CSC(=N5)CS(=O)(=O)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H47N5O10S2/c1-10-20-16-37(20,33(45)46)41-31(43)27-14-22(17-42(27)32(44)30(35(2,3)4)40-34(47)52-36(5,6)7)51-28-15-25(26-18-53-29(39-26)19-54(9,48)49)38-24-13-21(50-8)11-12-23(24)28/h10-13,15,18,20,22,27,30H,1,14,16-17,19H2,2-9H3,(H,40,47)(H,41,43)(H,45,46)/t20-,22+,27-,30+,37?/m0/s1
InChIKey
LJWBFPJYBOXRIH-SFMGRPKQSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-[2-(methylsulfonylmethyl)-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

785.2764 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.28368 226.0
[M+Na]+ 808.26562 239.3
[M-H]- 784.26912 229.0
[M+NH4]+ 803.31022 231.6
[M+K]+ 824.23956 225.1
[M+H-H2O]+ 768.27366 206.9
[M+HCOO]- 830.27460 233.4
[M+CH3COO]- 844.29025 286.7
[M+Na-2H]- 806.25107 240.5
[M]+ 785.27585 256.6
[M]- 785.27695 256.6
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.