CID 454051

A75925

Structural Information

Molecular Formula
C42H52N2O6
SMILES
CC(C)C(C(=O)OCC1=CC=CC=C1)N[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(C(C)C)C(=O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C42H52N2O6/c1-29(2)37(41(47)49-27-33-21-13-7-14-22-33)43-35(25-31-17-9-5-10-18-31)39(45)40(46)36(26-32-19-11-6-12-20-32)44-38(30(3)4)42(48)50-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,43-46H,25-28H2,1-4H3/t35-,36-,37?,38?,39+,40+/m0/s1
InChIKey
XROUFYRWVPTABX-CBWSFEMASA-N
Compound name
benzyl 2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1,6-diphenylhexan-2-yl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3825 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38978 263.9
[M+Na]+ 703.37172 253.6
[M-H]- 679.37522 268.9
[M+NH4]+ 698.41632 257.4
[M+K]+ 719.34566 253.1
[M+H-H2O]+ 663.37976 251.1
[M+HCOO]- 725.38070 271.3
[M+CH3COO]- 739.39635 277.9
[M+Na-2H]- 701.35717 253.3
[M]+ 680.38195 262.4
[M]- 680.38305 262.4
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.