CID 500831

(2r)-1-[[(2s,4r)-1-[(2s)-2-[(1-ethyl-2,2-dimethyl-propyl)carbamoylamino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H53N5O7
SMILES
CCC(C(C)(C)C)NC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C41H53N5O7/c1-10-25-22-41(25,37(49)50)45-35(47)31-20-27(23-46(31)36(48)34(40(6,7)8)44-38(51)43-33(11-2)39(3,4)5)53-32-21-29(24-15-13-12-14-16-24)42-30-19-26(52-9)17-18-28(30)32/h10,12-19,21,25,27,31,33-34H,1,11,20,22-23H2,2-9H3,(H,45,47)(H,49,50)(H2,43,44,51)/t25-,27+,31-,33?,34+,41?/m0/s1
InChIKey
OLNQCVZIARTVPG-ZQQJFCHHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(2,2-dimethylpentan-3-ylcarbamoylamino)-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

727.3945 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.40178 258.4
[M+Na]+ 750.38372 256.3
[M-H]- 726.38722 266.0
[M+NH4]+ 745.42832 251.5
[M+K]+ 766.35766 254.7
[M+H-H2O]+ 710.39176 252.6
[M+HCOO]- 772.39270 264.9
[M+CH3COO]- 786.40835 290.4
[M+Na-2H]- 748.36917 261.5
[M]+ 727.39395 263.7
[M]- 727.39505 263.7
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.