CID 500773

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

Structural Information

Molecular Formula
C39H42N4O7
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)NC6=CC(=CC=C6)OC
InChI
InChI=1S/C39H42N4O7/c1-6-25-21-39(25,38(46)47)42-36(44)33-19-29(22-43(33)37(45)35(23(2)3)40-26-13-10-14-27(17-26)48-4)50-34-20-31(24-11-8-7-9-12-24)41-32-18-28(49-5)15-16-30(32)34/h6-18,20,23,25,29,33,35,40H,1,19,21-22H2,2-5H3,(H,42,44)(H,46,47)/t25-,29+,33-,35-,39?/m0/s1
InChIKey
JMEWBIQHEFPBOV-LMYQYASZSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(3-methoxyanilino)-3-methylbutanoyl]-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

678.30536 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.31264 249.6
[M+Na]+ 701.29458 250.2
[M-H]- 677.29808 260.5
[M+NH4]+ 696.33918 243.9
[M+K]+ 717.26852 246.8
[M+H-H2O]+ 661.30262 240.2
[M+HCOO]- 723.30356 260.3
[M+CH3COO]- 737.31921 279.2
[M+Na-2H]- 699.28003 243.5
[M]+ 678.30481 254.5
[M]- 678.30591 254.5
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.