CID 500808

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

Structural Information

Molecular Formula
C40H41N5O6
SMILES
CC(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)NC6=CC=C(C=C6)CC#N
InChI
InChI=1S/C40H41N5O6/c1-5-27-22-40(27,39(48)49)44-37(46)34-20-30(23-45(34)38(47)36(24(2)3)42-28-13-11-25(12-14-28)17-18-41)51-35-21-32(26-9-7-6-8-10-26)43-33-19-29(50-4)15-16-31(33)35/h5-16,19,21,24,27,30,34,36,42H,1,17,20,22-23H2,2-4H3,(H,44,46)(H,48,49)/t27-,30+,34-,36-,40?/m0/s1
InChIKey
PEUIFPGLEYSBNX-IKDLUINMSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-(cyanomethyl)anilino]-3-methylbutanoyl]-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

687.30566 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.31294 256.6
[M+Na]+ 710.29488 264.1
[M-H]- 686.29838 265.1
[M+NH4]+ 705.33948 252.0
[M+K]+ 726.26882 253.0
[M+H-H2O]+ 670.30292 243.5
[M+HCOO]- 732.30386 265.4
[M+CH3COO]- 746.31951 282.0
[M+Na-2H]- 708.28033 250.4
[M]+ 687.30511 255.8
[M]- 687.30621 255.8
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.