CID 500692

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-[7-(methylethoxy)-2-phenyl(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H50N4O8
SMILES
CC(C)OC1=CC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C40H50N4O8/c1-10-25-21-40(25,36(47)48)43-34(45)31-19-27(22-44(31)35(46)33(38(4,5)6)42-37(49)52-39(7,8)9)51-32-20-29(24-14-12-11-13-15-24)41-30-18-26(50-23(2)3)16-17-28(30)32/h10-18,20,23,25,27,31,33H,1,19,21-22H2,2-9H3,(H,42,49)(H,43,45)(H,47,48)/t25-,27+,31-,33+,40?/m0/s1
InChIKey
NZPSKHGMBSTDHO-BLSLMYKKSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-phenyl-7-propan-2-yloxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.36285 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.37013 256.3
[M+Na]+ 737.35207 255.1
[M-H]- 713.35557 264.1
[M+NH4]+ 732.39667 250.0
[M+K]+ 753.32601 254.1
[M+H-H2O]+ 697.36011 250.5
[M+HCOO]- 759.36105 262.1
[M+CH3COO]- 773.37670 284.8
[M+Na-2H]- 735.33752 252.0
[M]+ 714.36230 263.1
[M]- 714.36340 263.1
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.