CID 504169

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

Structural Information

Molecular Formula
C36H47N5O8
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@H]2C=C)C(=O)O)OC3=C4C=CC(=CC4=NC=C3)OC)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C36H47N5O8/c1-6-23-18-36(23,35(46)47)40-32(43)28-17-25(49-29-14-15-37-27-16-24(48-5)12-13-26(27)29)19-41(28)34(45)30(20(2)3)39-33(44)31(38-21(4)42)22-10-8-7-9-11-22/h6,12-16,20,22-23,25,28,30-31H,1,7-11,17-19H2,2-5H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t23-,25-,28+,30+,31+,36?/m1/s1
InChIKey
VIPSTOFSCYQRRG-PYCXCUTISA-N
Compound name
(2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

677.34247 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.34975 242.3
[M+Na]+ 700.33169 238.2
[M-H]- 676.33519 248.9
[M+NH4]+ 695.37629 236.4
[M+K]+ 716.30563 237.1
[M+H-H2O]+ 660.33973 236.4
[M+HCOO]- 722.34067 248.0
[M+CH3COO]- 736.35632 281.5
[M+Na-2H]- 698.31714 233.9
[M]+ 677.34192 242.8
[M]- 677.34302 242.8
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.