CID 16727736

Chembl244296

Structural Information

Molecular Formula
C46H53N5O9S
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)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H53N5O9S/c1-9-16-35(41(52)51-61(56,57)33-19-14-11-15-20-33)48-42(53)39(49-43(54)40(45(2,3)4)50-44(55)60-46(5,6)7)30-21-23-31(24-22-30)59-38-28-36(29-17-12-10-13-18-29)47-37-27-32(58-8)25-26-34(37)38/h10-15,17-28,35,39-40H,9,16H2,1-8H3,(H,48,53)(H,49,54)(H,50,55)(H,51,52)/t35-,39-,40+/m0/s1
InChIKey
CQLJLFRLGDFUEH-QFDLSWEHSA-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

851.3564 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.36368 271.8
[M+Na]+ 874.34562 281.6
[M-H]- 850.34912 276.9
[M+NH4]+ 869.39022 277.5
[M+K]+ 890.31956 265.6
[M+H-H2O]+ 834.35366 250.0
[M+HCOO]- 896.35460 278.3
[M+CH3COO]- 910.37025 310.5
[M+Na-2H]- 872.33107 299.3
[M]+ 851.35585 316.4
[M]- 851.35695 316.4
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

No patent data available for this compound.