CID 500811

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

Structural Information

Molecular Formula
C38H46N4O6
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)NC6CCCCC6
InChI
InChI=1S/C38H46N4O6/c1-5-25-21-38(25,37(45)46)41-35(43)32-19-28(22-42(32)36(44)34(23(2)3)39-26-14-10-7-11-15-26)48-33-20-30(24-12-8-6-9-13-24)40-31-18-27(47-4)16-17-29(31)33/h5-6,8-9,12-13,16-18,20,23,25-26,28,32,34,39H,1,7,10-11,14-15,19,21-22H2,2-4H3,(H,41,43)(H,45,46)/t25-,28+,32-,34-,38?/m0/s1
InChIKey
AVPBAFHZAJQMLH-BFBPQXCNSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylamino)-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

654.34174 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.34902 243.6
[M+Na]+ 677.33096 241.8
[M-H]- 653.33446 253.1
[M+NH4]+ 672.37556 238.6
[M+K]+ 693.30490 238.0
[M+H-H2O]+ 637.33900 234.6
[M+HCOO]- 699.33994 250.6
[M+CH3COO]- 713.35559 274.6
[M+Na-2H]- 675.31641 235.8
[M]+ 654.34119 242.8
[M]- 654.34229 242.8
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.