CID 6478036

(2r)-1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[7-methoxy-2-[(e)-styryl]-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H48N4O8
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=C4C=CC(=CC4=NC(=C3)/C=C/C5=CC=CC=C5)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H48N4O8/c1-9-25-22-40(25,36(47)48)43-34(45)31-21-28(23-44(31)35(46)33(38(2,3)4)42-37(49)52-39(5,6)7)51-32-19-26(16-15-24-13-11-10-12-14-24)41-30-20-27(50-8)17-18-29(30)32/h9-20,25,28,31,33H,1,21-23H2,2-8H3,(H,42,49)(H,43,45)(H,47,48)/b16-15+/t25-,28+,31-,33+,40?/m0/s1
InChIKey
DXPFOGJWOZTQFD-OTDXUVBASA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-[(E)-2-phenylethenyl]quinolin-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

712.3472 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.35448 259.1
[M+Na]+ 735.33642 258.5
[M-H]- 711.33992 266.9
[M+NH4]+ 730.38102 252.8
[M+K]+ 751.31036 256.1
[M+H-H2O]+ 695.34446 252.7
[M+HCOO]- 757.34540 265.8
[M+CH3COO]- 771.36105 283.0
[M+Na-2H]- 733.32187 255.3
[M]+ 712.34665 265.6
[M]- 712.34775 265.6
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.