CID 484206

Schembl7299644

Structural Information

Molecular Formula
C48H50N6O5
SMILES
CC(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)NC(=O)C4=NC5=CC=CC=C5C=C4)NC(=O)C6=NC7=CC=CC=C7C=C6
InChI
InChI=1S/C48H50N6O5/c1-29(2)41(53-45(55)37-25-23-33-19-11-13-21-35(33)49-37)47(57)51-39(27-31-15-7-5-8-16-31)43-44(59-43)40(28-32-17-9-6-10-18-32)52-48(58)42(30(3)4)54-46(56)38-26-24-34-20-12-14-22-36(34)50-38/h5-26,29-30,39-44H,27-28H2,1-4H3,(H,51,57)(H,52,58)(H,53,55)(H,54,56)/t39-,40-,41-,42-,43-,44+/m0/s1
InChIKey
NQVBKMNIWJLNCQ-GCXOEQSJSA-N
Compound name
N-[(2S)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

790.3843 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.39158 258.7
[M+Na]+ 813.37352 252.8
[M-H]- 789.37702 269.0
[M+NH4]+ 808.41812 243.7
[M+K]+ 829.34746 251.9
[M+H-H2O]+ 773.38156 246.8
[M+HCOO]- 835.38250 267.6
[M+CH3COO]- 849.39815 303.4
[M+Na-2H]- 811.35897 257.6
[M]+ 790.38375 261.1
[M]- 790.38485 261.1
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

patents stripe