CID 5273382

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[(7,8-dimethoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C43H53N5O9
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4OC)OC)C5=CC=CC=C5)NC(=O)[C@H](C6CCCCC6)NC(=O)C
InChI
InChI=1S/C43H53N5O9/c1-7-28-22-43(28,42(53)54)47-39(50)32-20-29(23-48(32)41(52)35(24(2)3)46-40(51)36(44-25(4)49)27-16-12-9-13-17-27)57-34-21-31(26-14-10-8-11-15-26)45-37-30(34)18-19-33(55-5)38(37)56-6/h7-8,10-11,14-15,18-19,21,24,27-29,32,35-36H,1,9,12-13,16-17,20,22-23H2,2-6H3,(H,44,49)(H,46,51)(H,47,50)(H,53,54)/t28-,29-,32-,35+,36+,43-/m1/s1
InChIKey
KZXVONPKVNMOOZ-CFVHGMFNSA-N
Compound name
trans-(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7,8-dimethoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

783.38434 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.39162 252.8
[M+Na]+ 806.37356 259.8
[M-H]- 782.37706 254.8
[M+NH4]+ 801.41816 256.4
[M+K]+ 822.34750 249.0
[M+H-H2O]+ 766.38160 229.5
[M+HCOO]- 828.38254 257.6
[M+CH3COO]- 842.39819 300.6
[M+Na-2H]- 804.35901 276.5
[M]+ 783.38379 283.3
[M]- 783.38489 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.