CID 500790

(2r)-1-[[(2s,4r)-1-[(2s)-2-[3-(hydroxymethyl)anilino]-3-methyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic 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)CO
InChI
InChI=1S/C39H42N4O7/c1-5-26-20-39(26,38(47)48)42-36(45)33-18-29(21-43(33)37(46)35(23(2)3)40-27-13-9-10-24(16-27)22-44)50-34-19-31(25-11-7-6-8-12-25)41-32-17-28(49-4)14-15-30(32)34/h5-17,19,23,26,29,33,35,40,44H,1,18,20-22H2,2-4H3,(H,42,45)(H,47,48)/t26-,29+,33-,35-,39?/m0/s1
InChIKey
SIQLVROBWSCOEY-DPXADZTDSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-(hydroxymethyl)anilino]-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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.31264 247.3
[M+Na]+ 701.29458 247.5
[M-H]- 677.29808 257.0
[M+NH4]+ 696.33918 241.0
[M+K]+ 717.26852 243.6
[M+H-H2O]+ 661.30262 238.4
[M+HCOO]- 723.30356 256.7
[M+CH3COO]- 737.31921 277.7
[M+Na-2H]- 699.28003 241.2
[M]+ 678.30481 250.8
[M]- 678.30591 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.