CID 11320239

Chembl266889

Structural Information

Molecular Formula
C43H53N5O8
SMILES
CC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(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/C43H53N5O8/c1-7-28-23-43(28,41(53)54)47-38(50)34-21-30(56-35-22-32(26-14-10-8-11-15-26)45-33-20-29(55-6)18-19-31(33)35)24-48(34)40(52)37(42(3,4)5)46-39(51)36(44-25(2)49)27-16-12-9-13-17-27/h7-8,10-11,14-15,18-20,22,27-28,30,34,36-37H,1,9,12-13,16-17,21,23-24H2,2-6H3,(H,44,49)(H,46,51)(H,47,50)(H,53,54)/t28-,30-,34+,36+,37-,43-/m1/s1
InChIKey
HPZORXYOBHHQEK-HHJNGBEKSA-N
Compound name
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]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

3
References

0
Patents

767.3894 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.39668 247.7
[M+Na]+ 790.37862 255.5
[M-H]- 766.38212 249.4
[M+NH4]+ 785.42322 251.3
[M+K]+ 806.35256 244.3
[M+H-H2O]+ 750.38666 250.1
[M+HCOO]- 812.38760 252.7
[M+CH3COO]- 826.40325 296.2
[M+Na-2H]- 788.36407 270.5
[M]+ 767.38885 277.1
[M]- 767.38995 277.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.