CID 455974

L-phe-open oxalamide deriv.

Structural Information

Molecular Formula
C30H40N2O6
SMILES
CCCCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCCCCC
InChI
InChI=1S/C30H40N2O6/c1-3-5-13-19-37-29(35)25(21-23-15-9-7-10-16-23)31-27(33)28(34)32-26(22-24-17-11-8-12-18-24)30(36)38-20-14-6-4-2/h7-12,15-18,25-26H,3-6,13-14,19-22H2,1-2H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1
InChIKey
KZASZWXALFFYBS-UIOOFZCWSA-N
Compound name
pentyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-1-pentoxy-3-phenylpropan-2-yl]amino]acetyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.28864 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29592 234.1
[M+Na]+ 547.27786 230.6
[M-H]- 523.28136 237.5
[M+NH4]+ 542.32246 237.6
[M+K]+ 563.25180 228.6
[M+H-H2O]+ 507.28590 222.8
[M+HCOO]- 569.28684 250.9
[M+CH3COO]- 583.30249 250.3
[M+Na-2H]- 545.26331 228.0
[M]+ 524.28809 238.7
[M]- 524.28919 238.7
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.