CID 484183

1,6-diphenyl-2-(s),5(s)-di[n-[2(s)-n(quinolin-2-ylcarbonyl)amino-3-cyanopropanoyl]amino]- 3,4-cis-epoxyhexane

Structural Information

Molecular Formula
C46H40N8O7
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC#N)NC(=O)OC4=NC5=CC=CC=C5C=C4)NC(=O)[C@H](CC#N)NC(=O)OC6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C46H40N8O7/c47-25-23-35(53-45(57)59-39-21-19-31-15-7-9-17-33(31)49-39)43(55)51-37(27-29-11-3-1-4-12-29)41-42(61-41)38(28-30-13-5-2-6-14-30)52-44(56)36(24-26-48)54-46(58)60-40-22-20-32-16-8-10-18-34(32)50-40/h1-22,35-38,41-42H,23-24,27-28H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t35-,36-,37-,38-,41-,42+/m0/s1
InChIKey
UYOCIQORSIARLC-GCYMAVCLSA-N
Compound name
quinolin-2-yl N-[(2S)-3-cyano-1-[[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-3-cyano-2-(quinolin-2-yloxycarbonylamino)propanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.302 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.30928 290.3
[M+Na]+ 839.29122 293.7
[M-H]- 815.29472 283.6
[M+NH4]+ 834.33582 290.6
[M+K]+ 855.26516 286.0
[M+H-H2O]+ 799.29926 273.3
[M+HCOO]- 861.30020 291.0
[M+CH3COO]- 875.31585 292.6
[M+Na-2H]- 837.27667 305.1
[M]+ 816.30145 316.2
[M]- 816.30255 316.2
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.