CID 16727538

Chembl243748

Structural Information

Molecular Formula
C46H49N5O9S
SMILES
CC(C)[C@@H](C(=O)N[C@H](C1=CC=C(C=C1)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H49N5O9S/c1-8-31-27-46(31,43(54)51-61(56,57)34-17-13-10-14-18-34)50-42(53)40(48-41(52)39(28(2)3)49-44(55)60-45(4,5)6)30-19-21-32(22-20-30)59-38-26-36(29-15-11-9-12-16-29)47-37-25-33(58-7)23-24-35(37)38/h8-26,28,31,39-40H,1,27H2,2-7H3,(H,48,52)(H,49,55)(H,50,53)(H,51,54)/t31-,39+,40-,46-/m1/s1
InChIKey
NURIGZLIJXUCIY-JADNITSJSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-1-[4-(7-methoxy-2-phenylquinolin-4-yl)oxyphenyl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

847.3251 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.33238 254.8
[M+Na]+ 870.31432 266.9
[M-H]- 846.31782 260.5
[M+NH4]+ 865.35892 261.2
[M+K]+ 886.28826 249.9
[M+H-H2O]+ 830.32236 232.2
[M+HCOO]- 892.32330 262.4
[M+CH3COO]- 906.33895 307.6
[M+Na-2H]- 868.29977 284.1
[M]+ 847.32455 298.2
[M]- 847.32565 298.2
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

No patent data available for this compound.