CID 16729686

Chembl388842

Structural Information

Molecular Formula
C48H61N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)NC)NC(=O)C2=CC(CC2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C48H61N5O8/c1-10-30-27-48(30,45(58)61-47(5,6)7)53-42(55)35-24-32(60-38-26-36(28-17-13-11-14-18-28)50-37-25-31(59-9)21-22-33(37)38)23-34(35)41(54)52-40(46(2,3)4)44(57)51-39(43(56)49-8)29-19-15-12-16-20-29/h10-11,13-14,17-18,21-23,25-26,29-30,32,35,39-40H,1,12,15-16,19-20,24,27H2,2-9H3,(H,49,56)(H,51,57)(H,52,54)(H,53,55)/t30-,32?,35?,39+,40-,48-/m1/s1
InChIKey
KTMOMEXVMIMBDM-ZXOLFWBWSA-N
Compound name
tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-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-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.452 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.45928 261.5
[M+Na]+ 858.44122 270.6
[M-H]- 834.44472 265.9
[M+NH4]+ 853.48582 266.3
[M+K]+ 874.41516 259.1
[M+H-H2O]+ 818.44926 237.6
[M+HCOO]- 880.45020 267.4
[M+CH3COO]- 894.46585 311.3
[M+Na-2H]- 856.42667 288.8
[M]+ 835.45145 295.1
[M]- 835.45255 295.1
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

No patent data available for this compound.