CID 500682

(2r)-1-[(1-{(2s,3r)-2-[(tert-butoxy)carbonylamino]-3-(phenylmethoxy)butanoyl}(2s,4r)-4-(4-quinolyloxy)pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C36H42N4O8
SMILES
CC([C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC=NC4=CC=CC=C43)NC(=O)OC(C)(C)C)OCC5=CC=CC=C5
InChI
InChI=1S/C36H42N4O8/c1-6-24-19-36(24,33(43)44)39-31(41)28-18-25(47-29-16-17-37-27-15-11-10-14-26(27)29)20-40(28)32(42)30(38-34(45)48-35(3,4)5)22(2)46-21-23-12-8-7-9-13-23/h6-17,22,24-25,28,30H,1,18-21H2,2-5H3,(H,38,45)(H,39,41)(H,43,44)/t22?,24-,25+,28-,30-,36?/m0/s1
InChIKey
YSQAPOQIDDNUIC-SDSIGUQDSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3003 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.30758 244.1
[M+Na]+ 681.28952 243.0
[M-H]- 657.29302 251.9
[M+NH4]+ 676.33412 239.3
[M+K]+ 697.26346 241.2
[M+H-H2O]+ 641.29756 237.0
[M+HCOO]- 703.29850 252.9
[M+CH3COO]- 717.31415 272.0
[M+Na-2H]- 679.27497 240.5
[M]+ 658.29975 249.4
[M]- 658.30085 249.4
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.