CID 500712

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

Structural Information

Molecular Formula
C38H46N4O7S
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)SC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H46N4O7S/c1-9-23-20-38(23,34(45)46)41-32(43)29-17-24(21-42(29)33(44)31(36(2,3)4)40-35(47)49-37(5,6)7)48-30-19-27(22-13-11-10-12-14-22)39-28-18-25(50-8)15-16-26(28)30/h9-16,18-19,23-24,29,31H,1,17,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23-,24+,29-,31+,38?/m0/s1
InChIKey
FPTYGJFYZKMZFV-JRBQPDNKSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methylsulfanyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.3087 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.31598 252.2
[M+Na]+ 725.29792 251.7
[M-H]- 701.30142 259.5
[M+NH4]+ 720.34252 247.0
[M+K]+ 741.27186 249.1
[M+H-H2O]+ 685.30596 246.9
[M+HCOO]- 747.30690 255.1
[M+CH3COO]- 761.32255 279.4
[M+Na-2H]- 723.28337 249.8
[M]+ 702.30815 260.0
[M]- 702.30925 260.0
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.