CID 484192

Schembl7298678

Structural Information

Molecular Formula
C44H50N6O9
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](CCC(=O)N)NC(=O)OCC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)N)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C44H50N6O9/c45-37(51)23-21-33(49-43(55)57-27-31-17-9-3-10-18-31)41(53)47-35(25-29-13-5-1-6-14-29)39-40(59-39)36(26-30-15-7-2-8-16-30)48-42(54)34(22-24-38(46)52)50-44(56)58-28-32-19-11-4-12-20-32/h1-20,33-36,39-40H,21-28H2,(H2,45,51)(H2,46,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t33-,34-,35-,36-,39-,40+/m0/s1
InChIKey
WBSQUDDEENKIGW-CKUSVYILSA-N
Compound name
benzyl N-[(2S)-5-amino-1-[[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

806.36395 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.37123 270.3
[M+Na]+ 829.35317 275.7
[M-H]- 805.35667 275.4
[M+NH4]+ 824.39777 275.1
[M+K]+ 845.32711 269.0
[M+H-H2O]+ 789.36121 246.9
[M+HCOO]- 851.36215 275.7
[M+CH3COO]- 865.37780 307.2
[M+Na-2H]- 827.33862 305.2
[M]+ 806.36340 312.9
[M]- 806.36450 312.9
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