CID 484210

1,6-diphenyl-2(s),5(s)-di{n-{2(s)-n(quinolin-2-ylmethoxy)carbonyl]amino-3,3-dimethylbutanoyl]amino]-3,4-cis-epoxyhexane

Structural Information

Molecular Formula
C52H58N6O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC4=NC5=CC=CC=C5C=C4)NC(=O)OCC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C52H58N6O7/c1-51(2,3)45(57-49(61)63-31-37-27-25-35-21-13-15-23-39(35)53-37)47(59)55-41(29-33-17-9-7-10-18-33)43-44(65-43)42(30-34-19-11-8-12-20-34)56-48(60)46(52(4,5)6)58-50(62)64-32-38-28-26-36-22-14-16-24-40(36)54-38/h7-28,41-46H,29-32H2,1-6H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)/t41-,42-,43-,44+,45+,46+/m0/s1
InChIKey
KWPNZMCHPUOLPS-AJGOXONUSA-N
Compound name
quinolin-2-ylmethyl N-[(2S)-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3,3-dimethyl-2-(quinolin-2-ylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.4367 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.44398 262.0
[M+Na]+ 901.42592 272.0
[M-H]- 877.42942 265.8
[M+NH4]+ 896.47052 267.5
[M+K]+ 917.39986 257.8
[M+H-H2O]+ 861.43396 239.0
[M+HCOO]- 923.43490 268.5
[M+CH3COO]- 937.45055 313.7
[M+Na-2H]- 899.41137 289.1
[M]+ 878.43615 306.5
[M]- 878.43725 306.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.