CID 500801

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

Structural Information

Molecular Formula
C39H48N4O8
SMILES
CC(C)(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=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H48N4O8/c1-9-24-20-39(24,35(46)47)42-33(44)31-18-26(22-43(31)34(45)30(21-37(2,3)4)41-36(48)51-38(5,6)7)50-32-19-28(23-13-11-10-12-14-23)40-29-17-25(49-8)15-16-27(29)32/h9-17,19,24,26,30-31H,1,18,20-22H2,2-8H3,(H,41,48)(H,42,44)(H,46,47)/t24-,26+,30-,31-,39?/m0/s1
InChIKey
DWYRDCQAAJWAIO-NDTNYRERSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-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

0
References

0
Patents

700.3472 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.35448 255.6
[M+Na]+ 723.33642 255.2
[M-H]- 699.33992 263.6
[M+NH4]+ 718.38102 249.9
[M+K]+ 739.31036 253.5
[M+H-H2O]+ 683.34446 249.3
[M+HCOO]- 745.34540 262.5
[M+CH3COO]- 759.36105 281.5
[M+Na-2H]- 721.32187 252.4
[M]+ 700.34665 262.6
[M]- 700.34775 262.6
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.