CID 16729677

Chembl375707

Structural Information

Molecular Formula
C42H52N4O9
SMILES
CC[C@@H](C(=O)O)NC(=O)C1CC(C=C1C(=O)N[C@H](C(=O)N[C@@H](C2CCCCC2)C(=O)OC)C(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H52N4O9/c1-7-31(40(50)51)44-37(47)29-20-27(55-34-23-32(24-14-10-8-11-15-24)43-33-22-26(53-5)18-19-28(33)34)21-30(29)38(48)46-36(42(2,3)4)39(49)45-35(41(52)54-6)25-16-12-9-13-17-25/h8,10-11,14-15,18-19,21-23,25,27,29,31,35-36H,7,9,12-13,16-17,20H2,1-6H3,(H,44,47)(H,45,49)(H,46,48)(H,50,51)/t27?,29?,31-,35-,36+/m0/s1
InChIKey
QAIHVKONQJKIDS-BPNQRHPVSA-N
Compound name
(2S)-2-[[2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

756.3734 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.38068 265.0
[M+Na]+ 779.36262 270.2
[M-H]- 755.36612 268.1
[M+NH4]+ 774.40722 268.6
[M+K]+ 795.33656 261.8
[M+H-H2O]+ 739.37066 255.7
[M+HCOO]- 801.37160 269.6
[M+CH3COO]- 815.38725 296.5
[M+Na-2H]- 777.34807 288.7
[M]+ 756.37285 298.5
[M]- 756.37395 298.5
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

patents stripe