CID 500818

(2r)-1-[(1-{(2s)-2-[(2-amino-2-methylpropoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H47N5O8
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=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OCC(C)(C)N
InChI
InChI=1S/C38H47N5O8/c1-8-23-19-38(23,34(46)47)42-32(44)29-17-25(20-43(29)33(45)31(36(2,3)4)41-35(48)50-21-37(5,6)39)51-30-18-27(22-12-10-9-11-13-22)40-28-16-24(49-7)14-15-26(28)30/h8-16,18,23,25,29,31H,1,17,19-21,39H2,2-7H3,(H,41,48)(H,42,44)(H,46,47)/t23-,25+,29-,31+,38?/m0/s1
InChIKey
LNYQSMOIEOOTIY-DQORFIDHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[(2-amino-2-methylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]-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

701.34247 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.34975 252.1
[M+Na]+ 724.33169 251.1
[M-H]- 700.33519 259.8
[M+NH4]+ 719.37629 245.8
[M+K]+ 740.30563 249.7
[M+H-H2O]+ 684.33973 246.2
[M+HCOO]- 746.34067 259.8
[M+CH3COO]- 760.35632 284.5
[M+Na-2H]- 722.31714 254.0
[M]+ 701.34192 257.5
[M]- 701.34302 257.5
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.