CID 456001

Malonyl-bis(l-phenylalanine methyl ester)

Structural Information

Molecular Formula
C23H26N2O6
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C23H26N2O6/c1-30-22(28)18(13-16-9-5-3-6-10-16)24-20(26)15-21(27)25-19(23(29)31-2)14-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3,(H,24,26)(H,25,27)/t18-,19-/m0/s1
InChIKey
CAHZYUPYRBWCNF-OALUTQOASA-N
Compound name
methyl (2S)-2-[[3-[[(2S)-1-methoxy-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

426.17908 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18636 202.9
[M+Na]+ 449.16830 202.5
[M-H]- 425.17180 207.8
[M+NH4]+ 444.21290 210.4
[M+K]+ 465.14224 201.9
[M+H-H2O]+ 409.17634 192.9
[M+HCOO]- 471.17728 222.2
[M+CH3COO]- 485.19293 230.9
[M+Na-2H]- 447.15375 200.4
[M]+ 426.17853 205.3
[M]- 426.17963 205.3
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.