CID 500647

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

Structural Information

Molecular Formula
C33H41ClN4O7
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=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C33H41ClN4O7/c1-5-20-17-33(20,30(41)42)37-28(39)25-16-22(44-26-13-14-35-24-15-21(34)11-12-23(24)26)18-38(25)29(40)27(19-9-7-6-8-10-19)36-31(43)45-32(2,3)4/h5,11-15,19-20,22,25,27H,1,6-10,16-18H2,2-4H3,(H,36,43)(H,37,39)(H,41,42)/t20-,22+,25-,27-,33?/m0/s1
InChIKey
UZQBWUXRBOSIFQ-BOQHTLBDSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.26636 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.27364 237.6
[M+Na]+ 663.25558 237.4
[M-H]- 639.25908 244.9
[M+NH4]+ 658.30018 234.9
[M+K]+ 679.22952 233.8
[M+H-H2O]+ 623.26362 231.7
[M+HCOO]- 685.26456 239.9
[M+CH3COO]- 699.28021 266.9
[M+Na-2H]- 661.24103 232.4
[M]+ 640.26581 240.3
[M]- 640.26691 240.3
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.