CID 500758

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

Structural Information

Molecular Formula
C35H40N4O7
SMILES
CC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C35H40N4O7/c1-7-22-18-35(22,33(43)44)38-31(41)28-16-24(19-39(28)32(42)30(34(3,4)5)36-20(2)40)46-29-17-26(21-11-9-8-10-12-21)37-27-15-23(45-6)13-14-25(27)29/h7-15,17,22,24,28,30H,1,16,18-19H2,2-6H3,(H,36,40)(H,38,41)(H,43,44)/t22-,24+,28-,30+,35?/m0/s1
InChIKey
MNYXDJGDVOFFCS-WWCLRGDYSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-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

628.2897 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.29698 241.2
[M+Na]+ 651.27892 242.8
[M-H]- 627.28242 249.8
[M+NH4]+ 646.32352 238.2
[M+K]+ 667.25286 239.5
[M+H-H2O]+ 611.28696 234.2
[M+HCOO]- 673.28790 250.9
[M+CH3COO]- 687.30355 269.9
[M+Na-2H]- 649.26437 236.9
[M]+ 628.28915 246.3
[M]- 628.29025 246.3
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.