CID 16727744

Chembl394515

Structural Information

Molecular Formula
C43H49N5O9S
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)C6CC6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H49N5O9S/c1-8-28-24-43(28,40(51)48-58(53,54)31-19-20-31)47-39(50)37(45-38(49)36(25(2)3)46-41(52)57-42(4,5)6)27-14-16-29(17-15-27)56-35-23-33(26-12-10-9-11-13-26)44-34-22-30(55-7)18-21-32(34)35/h8-18,21-23,25,28,31,36-37H,1,19-20,24H2,2-7H3,(H,45,49)(H,46,52)(H,47,50)(H,48,51)/t28-,36+,37+,43-/m1/s1
InChIKey
YZXFYHMPUSLBMU-LRMOJMHDSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-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

811.3251 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.33238 241.6
[M+Na]+ 834.31432 253.5
[M-H]- 810.31782 246.3
[M+NH4]+ 829.35892 247.3
[M+K]+ 850.28826 238.3
[M+H-H2O]+ 794.32236 220.6
[M+HCOO]- 856.32330 248.8
[M+CH3COO]- 870.33895 296.3
[M+Na-2H]- 832.29977 269.1
[M]+ 811.32455 276.5
[M]- 811.32565 276.5
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.