CID 11216488

(2s)-2-[[(1r,4r)-2-[[(1s)-1-[[(1s)-1-cyclohexyl-2-methoxy-2-oxo-ethyl]carbamoyl]-2,2-dimethyl-propyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]cyclopent-2-ene-1-carbonyl]amino]pentanoic acid

Structural Information

Molecular Formula
C43H54N4O9
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](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/C43H54N4O9/c1-7-14-32(41(51)52)45-38(48)30-21-28(56-35-24-33(25-15-10-8-11-16-25)44-34-23-27(54-5)19-20-29(34)35)22-31(30)39(49)47-37(43(2,3)4)40(50)46-36(42(53)55-6)26-17-12-9-13-18-26/h8,10-11,15-16,19-20,22-24,26,28,30,32,36-37H,7,9,12-14,17-18,21H2,1-6H3,(H,45,48)(H,46,50)(H,47,49)(H,51,52)/t28-,30-,32+,36+,37-/m1/s1
InChIKey
YKDZJDSNOBOEEI-LAYWZVSPSA-N
Compound name
(2S)-2-[[(1R,4R)-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

770.3891 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.39638 267.7
[M+Na]+ 793.37832 272.9
[M-H]- 769.38182 270.8
[M+NH4]+ 788.42292 271.4
[M+K]+ 809.35226 264.4
[M+H-H2O]+ 753.38636 259.4
[M+HCOO]- 815.38730 272.3
[M+CH3COO]- 829.40295 299.1
[M+Na-2H]- 791.36377 291.6
[M]+ 770.38855 301.3
[M]- 770.38965 301.3
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