CID 500768

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

Structural Information

Molecular Formula
C36H43N5O7
SMILES
CCNC(=O)N[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(=C4)OC)C5=CC=CC=C5)C(C)(C)C
InChI
InChI=1S/C36H43N5O7/c1-7-22-19-36(22,33(44)45)40-31(42)28-17-24(20-41(28)32(43)30(35(3,4)5)39-34(46)37-8-2)48-29-18-26(21-12-10-9-11-13-21)38-27-16-23(47-6)14-15-25(27)29/h7,9-16,18,22,24,28,30H,1,8,17,19-20H2,2-6H3,(H,40,42)(H,44,45)(H2,37,39,46)/t22-,24+,28-,30+,36?/m0/s1
InChIKey
BLNMHUKXGCQQLX-DJURNPCBSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(ethylcarbamoylamino)-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

657.3162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.32348 245.6
[M+Na]+ 680.30542 245.9
[M-H]- 656.30892 254.0
[M+NH4]+ 675.35002 241.3
[M+K]+ 696.27936 242.9
[M+H-H2O]+ 640.31346 238.7
[M+HCOO]- 702.31440 256.1
[M+CH3COO]- 716.33005 277.1
[M+Na-2H]- 678.29087 242.3
[M]+ 657.31565 250.4
[M]- 657.31675 250.4
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.