CID 500755

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

Structural Information

Molecular Formula
C41H50N4O8
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)[C@H](C6CCCCC6)O
InChI
InChI=1S/C41H50N4O8/c1-6-26-22-41(26,39(50)51)44-36(47)32-20-28(23-45(32)38(49)35(40(2,3)4)43-37(48)34(46)25-15-11-8-12-16-25)53-33-21-30(24-13-9-7-10-14-24)42-31-19-27(52-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34-35,46H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,43,48)(H,44,47)(H,50,51)/t26-,28+,32-,34-,35+,41?/m0/s1
InChIKey
CDVGJQVNAJRSFH-RVAMMTTESA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-hydroxyacetyl]amino]-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

726.36285 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.37013 251.0
[M+Na]+ 749.35207 246.9
[M-H]- 725.35557 259.0
[M+NH4]+ 744.39667 242.5
[M+K]+ 765.32601 245.5
[M+H-H2O]+ 709.36011 244.1
[M+HCOO]- 771.36105 253.7
[M+CH3COO]- 785.37670 284.7
[M+Na-2H]- 747.33752 244.4
[M]+ 726.36230 250.8
[M]- 726.36340 250.8
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.