CID 500836

(2r)-1-[(1-{(2s)-2-[(3-hydroxy-2-methylphenyl)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H44N4O8
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@H](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)C(C)(C)C
InChI
InChI=1S/C41H44N4O8/c1-7-25-21-41(25,39(50)51)44-37(48)32-19-27(22-45(32)38(49)35(40(3,4)5)43-36(47)28-14-11-15-33(46)23(28)2)53-34-20-30(24-12-9-8-10-13-24)42-31-18-26(52-6)16-17-29(31)34/h7-18,20,25,27,32,35,46H,1,19,21-22H2,2-6H3,(H,43,47)(H,44,48)(H,50,51)/t25-,27+,32-,35+,41?/m0/s1
InChIKey
RXXLEZDMBCWKJP-KQVVFSGVSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.3159 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.32318 255.6
[M+Na]+ 743.30512 255.6
[M-H]- 719.30862 265.5
[M+NH4]+ 738.34972 247.9
[M+K]+ 759.27906 253.2
[M+H-H2O]+ 703.31316 247.9
[M+HCOO]- 765.31410 262.9
[M+CH3COO]- 779.32975 285.3
[M+Na-2H]- 741.29057 250.4
[M]+ 720.31535 260.2
[M]- 720.31645 260.2
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.