CID 6483193

(1r,2s)-1-[[(4r)-1-[(2s)-2-cyclohexyl-2-(cyclopentoxycarbonylamino)acetyl]-4-[[2-[2-(cyclopentylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C43H54N6O8S
SMILES
COC1=CC2=C(C=C1)C(=CC(=N2)C3=CSC(=N3)NC4CCCC4)O[C@@H]5CC(N(C5)C(=O)[C@H](C6CCCCC6)NC(=O)OC7CCCC7)C(=O)N[C@@]8(C[C@H]8C=C)C(=O)O
InChI
InChI=1S/C43H54N6O8S/c1-3-26-22-43(26,40(52)53)48-38(50)35-20-30(23-49(35)39(51)37(25-11-5-4-6-12-25)47-42(54)57-28-15-9-10-16-28)56-36-21-33(45-32-19-29(55-2)17-18-31(32)36)34-24-58-41(46-34)44-27-13-7-8-14-27/h3,17-19,21,24-28,30,35,37H,1,4-16,20,22-23H2,2H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/t26-,30-,35?,37+,43-/m1/s1
InChIKey
GZVNEZKVLCGBGZ-ZMTSMIOHSA-N
Compound name
(1R,2S)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-(cyclopentyloxycarbonylamino)acetyl]-4-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-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

814.3724 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.37968 249.4
[M+Na]+ 837.36162 259.4
[M-H]- 813.36512 251.5
[M+NH4]+ 832.40622 254.0
[M+K]+ 853.33556 259.1
[M+H-H2O]+ 797.36966 226.5
[M+HCOO]- 859.37060 255.0
[M+CH3COO]- 873.38625 258.1
[M+Na-2H]- 835.34707 259.7
[M]+ 814.37185 276.1
[M]- 814.37295 276.1
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.