CID 16729685

Chembl227684

Structural Information

Molecular Formula
C48H60N4O9
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)OC)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/C48H60N4O9/c1-10-30-27-48(30,45(57)61-47(5,6)7)52-42(54)35-24-32(60-38-26-36(28-17-13-11-14-18-28)49-37-25-31(58-8)21-22-33(37)38)23-34(35)41(53)51-40(46(2,3)4)43(55)50-39(44(56)59-9)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,50,55)(H,51,53)(H,52,54)/t30-,32?,35?,39+,40-,48-/m1/s1
InChIKey
DQNQZXSKAFOLDH-ZXOLFWBWSA-N
Compound name
tert-butyl (1R,2S)-1-[[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-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

836.43604 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.44332 259.8
[M+Na]+ 859.42526 269.1
[M-H]- 835.42876 264.3
[M+NH4]+ 854.46986 264.5
[M+K]+ 875.39920 256.2
[M+H-H2O]+ 819.43330 236.1
[M+HCOO]- 881.43424 265.7
[M+CH3COO]- 895.44989 308.2
[M+Na-2H]- 857.41071 285.1
[M]+ 836.43549 291.4
[M]- 836.43659 291.4
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