CID 500699

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

Structural Information

Molecular Formula
C35H47N5O8
SMILES
CC(C)(C)[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)N5CCOCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H47N5O8/c1-8-21-19-35(21,31(43)44)38-29(41)25-17-22(20-40(25)30(42)28(33(2,3)4)37-32(45)48-34(5,6)7)47-26-18-27(39-13-15-46-16-14-39)36-24-12-10-9-11-23(24)26/h8-12,18,21-22,25,28H,1,13-17,19-20H2,2-7H3,(H,37,45)(H,38,41)(H,43,44)/t21-,22+,25-,28+,35?/m0/s1
InChIKey
TVRIMMZXVNOABB-NMARXOEHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-morpholin-4-ylquinolin-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

665.34247 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.349746 248.2
[M+Na]+ 688.331688 246.7
[M-H]- 664.335194 255.0
[M+NH4]+ 683.376293 241.1
[M+K]+ 704.305628 246.2
[M+H-H2O]+ 648.339730 242.0
[M+HCOO]- 710.340671 250.3
[M+CH3COO]- 724.356321 274.3
[M+Na-2H]- 686.317136 245.1
[M]+ 665.34192142 251.0
[M]- 665.34301858 251.0
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.