CID 500799

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H48N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C40H48N4O8/c1-6-26-22-40(26,37(47)48)43-35(45)32-20-28(23-44(32)36(46)34(25-15-11-8-12-16-25)42-38(49)52-39(2,3)4)51-33-21-30(24-13-9-7-10-14-24)41-31-19-27(50-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,42,49)(H,43,45)(H,47,48)/t26-,28+,32-,34-,40?/m0/s1
InChIKey
AURVFOOCDQQJNH-MKJBCQIJSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-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

712.3472 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.35448 252.8
[M+Na]+ 735.33642 249.9
[M-H]- 711.33992 262.1
[M+NH4]+ 730.38102 245.4
[M+K]+ 751.31036 248.2
[M+H-H2O]+ 695.34446 244.8
[M+HCOO]- 757.34540 257.9
[M+CH3COO]- 771.36105 282.3
[M+Na-2H]- 733.32187 247.0
[M]+ 712.34665 254.0
[M]- 712.34775 254.0
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.