CID 500658

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-[2,8-bis(trifluoromethyl)(4-quinolyloxy)]pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H42F6N4O7
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=CC(=NC4=C3C=CC=C4C(F)(F)F)C(F)(F)F)NC5=CC=C(C=C5)C(=O)OC(C)(C)C
InChI
InChI=1S/C39H42F6N4O7/c1-8-21-18-37(21,34(53)54)48-31(50)26-16-23(55-27-17-28(39(43,44)45)47-29-24(27)10-9-11-25(29)38(40,41)42)19-49(26)32(51)30(35(2,3)4)46-22-14-12-20(13-15-22)33(52)56-36(5,6)7/h8-15,17,21,23,26,30,46H,1,16,18-19H2,2-7H3,(H,48,50)(H,53,54)/t21-,23+,26-,30+,37?/m0/s1
InChIKey
MINCOUKEKFYNRL-LJKNCDLQSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.2958 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.30308 257.7
[M+Na]+ 815.28502 259.1
[M-H]- 791.28852 258.9
[M+NH4]+ 810.32962 249.1
[M+K]+ 831.25896 256.0
[M+H-H2O]+ 775.29306 248.4
[M+HCOO]- 837.29400 255.8
[M+CH3COO]- 851.30965 293.3
[M+Na-2H]- 813.27047 268.6
[M]+ 792.29525 256.7
[M]- 792.29635 256.7
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.