CID 500690

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methylbutanoyl}(2s,4r)-4-(7-ethyl-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H46N4O7
SMILES
CCC1=CC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C38H46N4O7/c1-8-23-15-16-27-29(17-23)39-28(24-13-11-10-12-14-24)19-31(27)48-26-18-30(33(43)41-38(35(45)46)20-25(38)9-2)42(21-26)34(44)32(22(3)4)40-36(47)49-37(5,6)7/h9-17,19,22,25-26,30,32H,2,8,18,20-21H2,1,3-7H3,(H,40,47)(H,41,43)(H,45,46)/t25-,26+,30-,32-,38?/m0/s1
InChIKey
NBZJVULZFWWZJR-ACLFMBMHSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-4-(7-ethyl-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3367 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.34398 250.0
[M+Na]+ 693.32592 250.0
[M-H]- 669.32942 258.1
[M+NH4]+ 688.37052 245.4
[M+K]+ 709.29986 247.1
[M+H-H2O]+ 653.33396 243.2
[M+HCOO]- 715.33490 257.9
[M+CH3COO]- 729.35055 277.9
[M+Na-2H]- 691.31137 243.9
[M]+ 670.33615 255.4
[M]- 670.33725 255.4
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.