CID 11399968

Chembl228026

Structural Information

Molecular Formula
C41H50N4O9
SMILES
CC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](C=C1C(=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/C41H50N4O9/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/h7,9-10,13-14,17-18,20-23,25,27,29,31,35-36H,6,8,11-12,15-16,19H2,1-5H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)/t27-,29-,31+,35-,36-/m1/s1
InChIKey
YYESDDURXPPRHF-QJPPCKKFSA-N
Compound name
(2S)-2-[[(1R,4R)-2-[[(2R)-1-[[(1R)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-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

11
Patents

742.3578 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.36508 263.9
[M+Na]+ 765.34702 254.6
[M-H]- 741.35052 271.1
[M+NH4]+ 760.39162 257.3
[M+K]+ 781.32096 257.6
[M+H-H2O]+ 725.35506 253.1
[M+HCOO]- 787.35600 269.7
[M+CH3COO]- 801.37165 294.9
[M+Na-2H]- 763.33247 289.7
[M]+ 742.35725 300.7
[M]- 742.35835 300.7
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