CID 500765

(2r)-1-[(1-{(2s)-3,3-dimethyl-2-[(phenylamino)carbonylamino]butanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H43N5O7
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)NC6=CC=CC=C6
InChI
InChI=1S/C40H43N5O7/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(50)41-26-15-11-8-12-16-26)52-33-21-30(24-13-9-7-10-14-24)42-31-19-27(51-5)17-18-29(31)33/h6-19,21,25,28,32,34H,1,20,22-23H2,2-5H3,(H,44,46)(H,48,49)(H2,41,43,50)/t25-,28+,32-,34+,40?/m0/s1
InChIKey
MRVMBEARVMJNDJ-ZOLFWCGHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(phenylcarbamoylamino)butanoyl]-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

705.3162 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.32348 250.9
[M+Na]+ 728.30542 250.0
[M-H]- 704.30892 261.6
[M+NH4]+ 723.35002 243.9
[M+K]+ 744.27936 247.4
[M+H-H2O]+ 688.31346 242.6
[M+HCOO]- 750.31440 261.2
[M+CH3COO]- 764.33005 283.9
[M+Na-2H]- 726.29087 248.4
[M]+ 705.31565 254.1
[M]- 705.31675 254.1
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.