CID 471582

Nh2-phe-asp-asp-phe-cooh

Structural Information

Molecular Formula
C26H30N4O9
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C26H30N4O9/c27-17(11-15-7-3-1-4-8-15)23(35)28-18(13-21(31)32)24(36)29-19(14-22(33)34)25(37)30-20(26(38)39)12-16-9-5-2-6-10-16/h1-10,17-20H,11-14,27H2,(H,28,35)(H,29,36)(H,30,37)(H,31,32)(H,33,34)(H,38,39)/t17-,18-,19-,20-/m0/s1
InChIKey
VMKOUBSFWSXUJE-MUGJNUQGSA-N
Compound name
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.2013 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.20858 222.7
[M+Na]+ 565.19052 216.4
[M-H]- 541.19402 222.5
[M+NH4]+ 560.23512 221.5
[M+K]+ 581.16446 218.9
[M+H-H2O]+ 525.19856 212.6
[M+HCOO]- 587.19950 234.9
[M+CH3COO]- 601.21515 254.7
[M+Na-2H]- 563.17597 214.5
[M]+ 542.20075 218.7
[M]- 542.20185 218.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.