CID 455983

L-phe(o-1,2dimepr) oxalamide deriv.

Structural Information

Molecular Formula
C30H40N2O6
SMILES
CC(C)C(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC(C)C(C)C
InChI
InChI=1S/C30H40N2O6/c1-19(2)21(5)37-29(35)25(17-23-13-9-7-10-14-23)31-27(33)28(34)32-26(18-24-15-11-8-12-16-24)30(36)38-22(6)20(3)4/h7-16,19-22,25-26H,17-18H2,1-6H3,(H,31,33)(H,32,34)/t21?,22?,25-,26-/m0/s1
InChIKey
JKLWMTMKCZPWEP-TZYVOJFLSA-N
Compound name
3-methylbutan-2-yl (2S)-2-[[2-[[(2S)-1-(3-methylbutan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.28864 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29592 231.9
[M+Na]+ 547.27786 227.6
[M-H]- 523.28136 235.7
[M+NH4]+ 542.32246 235.2
[M+K]+ 563.25180 228.6
[M+H-H2O]+ 507.28590 222.0
[M+HCOO]- 569.28684 244.9
[M+CH3COO]- 583.30249 253.9
[M+Na-2H]- 545.26331 221.7
[M]+ 524.28809 234.4
[M]- 524.28919 234.4
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.