CID 500782

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

Structural Information

Molecular Formula
C35H40N4O8
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)OC
InChI
InChI=1S/C35H40N4O8/c1-7-21-18-35(21,32(42)43)38-30(40)27-16-23(19-39(27)31(41)29(34(2,3)4)37-33(44)46-6)47-28-17-25(20-11-9-8-10-12-20)36-26-15-22(45-5)13-14-24(26)28/h7-15,17,21,23,27,29H,1,16,18-19H2,2-6H3,(H,37,44)(H,38,40)(H,42,43)/t21-,23+,27-,29+,35?/m0/s1
InChIKey
RWFKIKZZYUBJSJ-GDBFUMSDSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.2846 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.29188 243.6
[M+Na]+ 667.27382 244.8
[M-H]- 643.27732 252.2
[M+NH4]+ 662.31842 239.9
[M+K]+ 683.24776 242.4
[M+H-H2O]+ 627.28186 236.7
[M+HCOO]- 689.28280 253.4
[M+CH3COO]- 703.29845 271.4
[M+Na-2H]- 665.25927 239.8
[M]+ 644.28405 249.9
[M]- 644.28515 249.9
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.