CID 500762

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

Structural Information

Molecular Formula
C39H42N4O6
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)NC6=CC=CC=C6
InChI
InChI=1S/C39H42N4O6/c1-6-25-22-39(25,37(46)47)42-35(44)32-20-28(23-43(32)36(45)34(38(2,3)4)40-26-15-11-8-12-16-26)49-33-21-30(24-13-9-7-10-14-24)41-31-19-27(48-5)17-18-29(31)33/h6-19,21,25,28,32,34,40H,1,20,22-23H2,2-5H3,(H,42,44)(H,46,47)/t25-,28+,32-,34+,39?/m0/s1
InChIKey
ITJXVOQLLBWXQF-JOQGFSFJSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-anilino-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

662.3104 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.31768 247.6
[M+Na]+ 685.29962 248.4
[M-H]- 661.30312 258.5
[M+NH4]+ 680.34422 242.7
[M+K]+ 701.27356 244.4
[M+H-H2O]+ 645.30766 238.5
[M+HCOO]- 707.30860 257.8
[M+CH3COO]- 721.32425 274.8
[M+Na-2H]- 683.28507 244.2
[M]+ 662.30985 250.8
[M]- 662.31095 250.8
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.