CID 5480320

Sb 108842

Structural Information

Molecular Formula
C35H44N4O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H44N4O6/c1-23(2)31(32(36)41)39-34(43)28(19-25-13-7-4-8-14-25)21-30(40)29(20-26-15-9-5-10-16-26)38-33(42)24(3)37-35(44)45-22-27-17-11-6-12-18-27/h4-18,23-24,28-31,40H,19-22H2,1-3H3,(H2,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,28+,29-,30-,31-/m0/s1
InChIKey
KHDJJHQOPWRTEH-SGHQFWFTSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

616.3261 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33338 249.8
[M+Na]+ 639.31532 241.5
[M-H]- 615.31882 254.0
[M+NH4]+ 634.35992 246.8
[M+K]+ 655.28926 242.2
[M+H-H2O]+ 599.32336 238.1
[M+HCOO]- 661.32430 262.1
[M+CH3COO]- 675.33995 273.0
[M+Na-2H]- 637.30077 240.5
[M]+ 616.32555 247.1
[M]- 616.32665 247.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.