CID 455986

4bzo-l-phe(o-ibu) oxalamide deriv.

Structural Information

Molecular Formula
C42H48N2O8
SMILES
CC(C)COC(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)C(=O)N[C@@H](CC3=CC=C(C=C3)OCC4=CC=CC=C4)C(=O)OCC(C)C
InChI
InChI=1S/C42H48N2O8/c1-29(2)25-51-41(47)37(23-31-15-19-35(20-16-31)49-27-33-11-7-5-8-12-33)43-39(45)40(46)44-38(42(48)52-26-30(3)4)24-32-17-21-36(22-18-32)50-28-34-13-9-6-10-14-34/h5-22,29-30,37-38H,23-28H2,1-4H3,(H,43,45)(H,44,46)/t37-,38-/m0/s1
InChIKey
BGYSNFHLOGXDPP-UWXQCODUSA-N
Compound name
2-methylpropyl (2S)-2-[[2-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoacetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.34106 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.34834 272.5
[M+Na]+ 731.33028 265.4
[M-H]- 707.33378 280.9
[M+NH4]+ 726.37488 266.6
[M+K]+ 747.30422 265.6
[M+H-H2O]+ 691.33832 258.1
[M+HCOO]- 753.33926 285.2
[M+CH3COO]- 767.35491 284.0
[M+Na-2H]- 729.31573 263.4
[M]+ 708.34051 277.2
[M]- 708.34161 277.2
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

No patent data available for this compound.