CID 500636

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

Structural Information

Molecular Formula
C38H46N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H46N4O8/c1-9-23-20-38(23,34(45)46)41-32(43)29-18-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-19-27(22-13-11-10-12-14-22)39-28-17-24(48-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23?,25-,29+,31-,38?/m1/s1
InChIKey
YUMQBLSWIPRSGU-LOXWLAPRSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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

9
References

5
Patents

686.33154 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33882 252.1
[M+Na]+ 709.32076 252.1
[M-H]- 685.32426 260.3
[M+NH4]+ 704.36536 246.9
[M+K]+ 725.29470 250.5
[M+H-H2O]+ 669.32880 245.9
[M+HCOO]- 731.32974 259.3
[M+CH3COO]- 745.34539 278.9
[M+Na-2H]- 707.30621 249.2
[M]+ 686.33099 258.8
[M]- 686.33209 258.8
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

patents stripe