CID 16727741

Chembl390042

Structural Information

Molecular Formula
C45H51N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](C2=CC=C(C=C2)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H51N5O9S/c1-8-15-35(41(51)50-60(55,56)33-18-13-10-14-19-33)47-43(53)40(48-42(52)39(28(2)3)49-44(54)59-45(4,5)6)30-20-22-31(23-21-30)58-38-27-36(29-16-11-9-12-17-29)46-37-26-32(57-7)24-25-34(37)38/h9-14,16-28,35,39-40H,8,15H2,1-7H3,(H,47,53)(H,48,52)(H,49,54)(H,50,51)/t35-,39-,40-/m0/s1
InChIKey
NLILUYPJMVQSSC-HHTYSFQGSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]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

837.34076 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.34804 272.3
[M+Na]+ 860.32998 281.3
[M-H]- 836.33348 277.5
[M+NH4]+ 855.37458 278.0
[M+K]+ 876.30392 266.2
[M+H-H2O]+ 820.33802 250.6
[M+HCOO]- 882.33896 278.7
[M+CH3COO]- 896.35461 309.2
[M+Na-2H]- 858.31543 300.5
[M]+ 837.34021 318.8
[M]- 837.34131 318.8
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.