CID 16727737

Chembl245122

Structural Information

Molecular Formula
C47H51N5O9S
SMILES
CC(C)(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/C47H51N5O9S/c1-9-31-28-47(31,43(55)52-62(57,58)34-18-14-11-15-19-34)51-41(53)39(49-42(54)40(45(2,3)4)50-44(56)61-46(5,6)7)30-20-22-32(23-21-30)60-38-27-36(29-16-12-10-13-17-29)48-37-26-33(59-8)24-25-35(37)38/h9-27,31,39-40H,1,28H2,2-8H3,(H,49,54)(H,50,56)(H,51,53)(H,52,55)/t31-,39+,40-,47-/m1/s1
InChIKey
GPWAAGUNHIGWKX-ZYBFNHJSSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]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

1
References

0
Patents

861.34076 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.34804 254.6
[M+Na]+ 884.32998 267.4
[M-H]- 860.33348 260.2
[M+NH4]+ 879.37458 261.0
[M+K]+ 900.30392 249.6
[M+H-H2O]+ 844.33802 232.0
[M+HCOO]- 906.33896 262.3
[M+CH3COO]- 920.35461 308.9
[M+Na-2H]- 882.31543 283.3
[M]+ 861.34021 296.3
[M]- 861.34131 296.3
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.