CID 456005

Aminomalonyl-bis(l-phenylalanine isobutyl ester)

Structural Information

Molecular Formula
C29H39N3O6
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C)N
InChI
InChI=1S/C29H39N3O6/c1-19(2)17-37-28(35)23(15-21-11-7-5-8-12-21)31-26(33)25(30)27(34)32-24(29(36)38-18-20(3)4)16-22-13-9-6-10-14-22/h5-14,19-20,23-25H,15-18,30H2,1-4H3,(H,31,33)(H,32,34)/t23-,24-/m0/s1
InChIKey
VOXINZSXXYMPQN-ZEQRLZLVSA-N
Compound name
2-methylpropyl (2S)-2-[[2-amino-3-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2839 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.29118 232.2
[M+Na]+ 548.27312 227.5
[M-H]- 524.27662 235.5
[M+NH4]+ 543.31772 234.8
[M+K]+ 564.24706 228.1
[M+H-H2O]+ 508.28116 221.6
[M+HCOO]- 570.28210 246.9
[M+CH3COO]- 584.29775 255.8
[M+Na-2H]- 546.25857 223.0
[M]+ 525.28335 233.1
[M]- 525.28445 233.1
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.