CID 11297178

Schembl3049896

Structural Information

Molecular Formula
C41H52N4O9
SMILES
CC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)OC)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C41H52N4O9/c1-6-31(40(49)50)43-37(46)29-19-27(54-34-22-32(24-13-9-7-10-14-24)42-33-21-26(52-4)17-18-28(33)34)20-30(29)38(47)44-35(23(2)3)39(48)45-36(41(51)53-5)25-15-11-8-12-16-25/h7,9-10,13-14,17-18,21-23,25,27,29-31,35-36H,6,8,11-12,15-16,19-20H2,1-5H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)/t27-,29-,30-,31+,35+,36+/m1/s1
InChIKey
CEXKUQYSNYIABW-AMWPQXIJSA-N
Compound name
(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

744.3734 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.38068 263.6
[M+Na]+ 767.36262 270.5
[M-H]- 743.36612 269.5
[M+NH4]+ 762.40722 256.9
[M+K]+ 783.33656 256.6
[M+H-H2O]+ 727.37066 253.1
[M+HCOO]- 789.37160 270.9
[M+CH3COO]- 803.38725 295.4
[M+Na-2H]- 765.34807 291.1
[M]+ 744.37285 300.4
[M]- 744.37395 300.4
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