CID 467749

Schembl7306108

Structural Information

Molecular Formula
C44H52N4O7
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)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C44H52N4O7/c1-29(2)37(47-43(51)53-27-33-21-13-7-14-22-33)41(49)45-35(25-31-17-9-5-10-18-31)39-40(55-39)36(26-32-19-11-6-12-20-32)46-42(50)38(30(3)4)48-44(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-40H,25-28H2,1-4H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)/t35-,36-,37-,38-,39-,40+/m0/s1
InChIKey
NQNOUICJQDLKBY-BYAJYZPISA-N
Compound name
benzyl N-[(2S)-3-methyl-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

748.3836 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.39088 257.6
[M+Na]+ 771.37282 249.5
[M-H]- 747.37632 269.0
[M+NH4]+ 766.41742 245.1
[M+K]+ 787.34676 251.0
[M+H-H2O]+ 731.38086 246.5
[M+HCOO]- 793.38180 270.8
[M+CH3COO]- 807.39745 294.6
[M+Na-2H]- 769.35827 251.4
[M]+ 748.38305 261.5
[M]- 748.38415 261.5
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

patents stripe