CID 5273391

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

Structural Information

Molecular Formula
C39H47N5O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)NC6CCCC6
InChI
InChI=1S/C39H47N5O7/c1-6-24-21-39(24,36(47)48)43-34(45)31-19-27(22-44(31)35(46)33(38(2,3)4)42-37(49)40-25-14-10-11-15-25)51-32-20-29(23-12-8-7-9-13-23)41-30-18-26(50-5)16-17-28(30)32/h6-9,12-13,16-18,20,24-25,27,31,33H,1,10-11,14-15,19,21-22H2,2-5H3,(H,43,45)(H,47,48)(H2,40,42,49)/t24-,27-,31-,33-,39-/m1/s1
InChIKey
YFZVFQBCEGKXAR-PKSSUUETSA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-(cyclopentylcarbamoylamino)-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

1
References

0
Patents

697.34753 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35481 245.0
[M+Na]+ 720.33675 242.7
[M-H]- 696.34025 255.8
[M+NH4]+ 715.38135 240.3
[M+K]+ 736.31069 240.2
[M+H-H2O]+ 680.34479 239.3
[M+HCOO]- 742.34573 253.7
[M+CH3COO]- 756.36138 281.7
[M+Na-2H]- 718.32220 239.5
[M]+ 697.34698 246.7
[M]- 697.34808 246.7
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.