CID 500783

(2r)-1-[[(2s,4r)-1-[(2s)-2-[[(1s)-2-amino-1-methyl-2-oxo-ethyl]carbamoylamino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H44N6O8
SMILES
C[C@@H](C(=O)N)NC(=O)N[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=CC=CC=C5)C(C)(C)C
InChI
InChI=1S/C37H44N6O8/c1-7-22-18-37(22,34(47)48)42-32(45)28-16-24(19-43(28)33(46)30(36(3,4)5)41-35(49)39-20(2)31(38)44)51-29-17-26(21-11-9-8-10-12-21)40-27-15-23(50-6)13-14-25(27)29/h7-15,17,20,22,24,28,30H,1,16,18-19H2,2-6H3,(H2,38,44)(H,42,45)(H,47,48)(H2,39,41,49)/t20-,22-,24+,28-,30+,37?/m0/s1
InChIKey
SBWOWDZMEFOUHN-KFHSAHHGSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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

700.3221 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.32938 234.8
[M+Na]+ 723.31132 242.5
[M-H]- 699.31482 236.4
[M+NH4]+ 718.35592 238.7
[M+K]+ 739.28526 232.6
[M+H-H2O]+ 683.31936 212.3
[M+HCOO]- 745.32030 240.2
[M+CH3COO]- 759.33595 288.1
[M+Na-2H]- 721.29677 258.9
[M]+ 700.32155 265.6
[M]- 700.32265 265.6
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.