CID 16126702

Chembl268296

Structural Information

Molecular Formula
C44H52N4O9
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)OC)NC(=O)C2=C[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
InChI
InChI=1S/C44H52N4O9/c1-7-27-24-44(27,42(53)54)48-39(50)32-21-29(57-35-23-33(25-14-10-8-11-15-25)45-34-22-28(55-5)18-19-30(34)35)20-31(32)38(49)47-37(43(2,3)4)40(51)46-36(41(52)56-6)26-16-12-9-13-17-26/h7-8,10-11,14-15,18-20,22-23,26-27,29,32,36-37H,1,9,12-13,16-17,21,24H2,2-6H3,(H,46,51)(H,47,49)(H,48,50)(H,53,54)/t27-,29+,32-,36+,37-,44-/m1/s1
InChIKey
BUTRHCLTVLJAOM-MNLDYDMUSA-N
Compound name
(1R,2S)-1-[[(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]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

780.3734 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.38068 251.2
[M+Na]+ 803.36262 259.7
[M-H]- 779.36612 254.9
[M+NH4]+ 798.40722 255.6
[M+K]+ 819.33656 248.9
[M+H-H2O]+ 763.37066 227.9
[M+HCOO]- 825.37160 256.9
[M+CH3COO]- 839.38725 298.0
[M+Na-2H]- 801.34807 276.2
[M]+ 780.37285 282.2
[M]- 780.37395 282.2
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