CID 3005896

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

Structural Information

Molecular Formula
C40H49N5O6S
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(=S)NC6CCCCC6
InChI
InChI=1S/C40H49N5O6S/c1-6-25-22-40(25,37(48)49)44-35(46)32-20-28(23-45(32)36(47)34(39(2,3)4)43-38(52)41-26-15-11-8-12-16-26)51-33-21-30(24-13-9-7-10-14-24)42-31-19-27(50-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,44,46)(H,48,49)(H2,41,43,52)/t25-,28+,32-,34+,40?/m0/s1
InChIKey
PYNLXHNSCZOODN-ZOLFWCGHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamothioylamino)-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

727.34033 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.34761 248.8
[M+Na]+ 750.32955 245.4
[M-H]- 726.33305 257.2
[M+NH4]+ 745.37415 241.6
[M+K]+ 766.30349 242.1
[M+H-H2O]+ 710.33759 242.4
[M+HCOO]- 772.33853 250.9
[M+CH3COO]- 786.35418 285.8
[M+Na-2H]- 748.31500 245.2
[M]+ 727.33978 249.8
[M]- 727.34088 249.8
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.