CID 500807

(2r)-1-[[(2s,4r)-1-[(2s)-2-[3-(2-hydroxyethyl)anilino]-3-methyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H44N4O7
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)CCO
InChI
InChI=1S/C40H44N4O7/c1-5-27-22-40(27,39(48)49)43-37(46)34-20-30(23-44(34)38(47)36(24(2)3)41-28-13-9-10-25(18-28)16-17-45)51-35-21-32(26-11-7-6-8-12-26)42-33-19-29(50-4)14-15-31(33)35/h5-15,18-19,21,24,27,30,34,36,41,45H,1,16-17,20,22-23H2,2-4H3,(H,43,46)(H,48,49)/t27-,30+,34-,36-,40?/m0/s1
InChIKey
JZTKFTWGVMBCLE-IKDLUINMSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-(2-hydroxyethyl)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

692.321 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.32828 250.7
[M+Na]+ 715.31022 250.4
[M-H]- 691.31372 260.2
[M+NH4]+ 710.35482 243.8
[M+K]+ 731.28416 246.5
[M+H-H2O]+ 675.31826 241.7
[M+HCOO]- 737.31920 259.8
[M+CH3COO]- 751.33485 280.2
[M+Na-2H]- 713.29567 244.2
[M]+ 692.32045 254.4
[M]- 692.32155 254.4
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.