CID 455996

L-trp(o-ibu) oxalamide deriv.

Structural Information

Molecular Formula
C32H38N4O6
SMILES
CC(C)COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OCC(C)C
InChI
InChI=1S/C32H38N4O6/c1-19(2)17-41-31(39)27(13-21-15-33-25-11-7-5-9-23(21)25)35-29(37)30(38)36-28(32(40)42-18-20(3)4)14-22-16-34-26-12-8-6-10-24(22)26/h5-12,15-16,19-20,27-28,33-34H,13-14,17-18H2,1-4H3,(H,35,37)(H,36,38)/t27-,28-/m0/s1
InChIKey
MKDFOKSNTHXIRJ-NSOVKSMOSA-N
Compound name
2-methylpropyl (2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-oxoacetyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2791 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28638 238.6
[M+Na]+ 597.26832 237.1
[M-H]- 573.27182 241.8
[M+NH4]+ 592.31292 241.8
[M+K]+ 613.24226 235.2
[M+H-H2O]+ 557.27636 229.7
[M+HCOO]- 619.27730 250.8
[M+CH3COO]- 633.29295 256.0
[M+Na-2H]- 595.25377 232.2
[M]+ 574.27855 242.9
[M]- 574.27965 242.9
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

No patent data available for this compound.