CID 500828

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

Structural Information

Molecular Formula
C43H52N4O9
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(=C4)OC)C5=CC=CC=C5)NC(=O)[C@@H](CC(=O)O)C6CCCCC6
InChI
InChI=1S/C43H52N4O9/c1-6-27-23-43(27,41(53)54)46-39(51)34-20-29(56-35-22-32(26-15-11-8-12-16-26)44-33-19-28(55-5)17-18-30(33)35)24-47(34)40(52)37(42(2,3)4)45-38(50)31(21-36(48)49)25-13-9-7-10-14-25/h6,8,11-12,15-19,22,25,27,29,31,34,37H,1,7,9-10,13-14,20-21,23-24H2,2-5H3,(H,45,50)(H,46,51)(H,48,49)(H,53,54)/t27-,29+,31-,34-,37+,43?/m0/s1
InChIKey
OZXTUACEFIUWBG-VPBYNWJESA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-3-carboxy-2-cyclohexylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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

768.3734 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.38068 244.9
[M+Na]+ 791.36262 252.7
[M-H]- 767.36612 246.6
[M+NH4]+ 786.40722 248.4
[M+K]+ 807.33656 240.8
[M+H-H2O]+ 751.37066 249.8
[M+HCOO]- 813.37160 249.9
[M+CH3COO]- 827.38725 292.2
[M+Na-2H]- 789.34807 265.9
[M]+ 768.37285 272.1
[M]- 768.37395 272.1
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.