CID 5273385

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H44N4O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H44N4O7/c1-8-23-20-37(23,33(44)45)40-31(42)28-18-24(21-41(28)32(43)30(35(2,3)4)39-34(46)48-36(5,6)7)47-29-19-27(22-14-10-9-11-15-22)38-26-17-13-12-16-25(26)29/h8-17,19,23-24,28,30H,1,18,20-21H2,2-7H3,(H,39,46)(H,40,42)(H,44,45)/t23-,24-,28-,30-,37-/m1/s1
InChIKey
RNJBMJFWSCFTOX-IMSUDYRSSA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.321 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.32828 246.2
[M+Na]+ 679.31022 246.4
[M-H]- 655.31372 254.3
[M+NH4]+ 674.35482 242.1
[M+K]+ 695.28416 243.9
[M+H-H2O]+ 639.31826 239.8
[M+HCOO]- 701.31920 253.8
[M+CH3COO]- 715.33485 272.9
[M+Na-2H]- 677.29567 243.7
[M]+ 656.32045 250.9
[M]- 656.32155 250.9
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.