CID 500843

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

Structural Information

Molecular Formula
C39H48N4O7S
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)SC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C39H48N4O7S/c1-10-24-21-39(24,35(46)47)41-33(44)30-19-26(22-43(30)34(45)32(37(2,3)4)42(8)36(48)50-38(5,6)7)51-31-20-28(23-14-12-11-13-15-23)40-29-18-25(49-9)16-17-27(29)31/h10-18,20,24,26,30,32H,1,19,21-22H2,2-9H3,(H,41,44)(H,46,47)/t24-,26+,30-,32+,39?/m0/s1
InChIKey
FNNDZFWHWLRDFI-NXAPKZNWSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)sulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.32434 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.33162 254.9
[M+Na]+ 739.31356 254.1
[M-H]- 715.31706 263.3
[M+NH4]+ 734.35816 249.7
[M+K]+ 755.28750 252.6
[M+H-H2O]+ 699.32160 249.5
[M+HCOO]- 761.32254 257.9
[M+CH3COO]- 775.33819 284.3
[M+Na-2H]- 737.29901 251.7
[M]+ 716.32379 264.2
[M]- 716.32489 264.2
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.