CID 471581

Asp-asp-phe

Structural Information

Molecular Formula
C17H21N3O8
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C17H21N3O8/c18-10(7-13(21)22)15(25)19-11(8-14(23)24)16(26)20-12(17(27)28)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8,18H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1
InChIKey
SVFOIXMRMLROHO-SRVKXCTJSA-N
Compound name
(3S)-3-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

14146
Patents

395.13287 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14015 188.5
[M+Na]+ 418.12209 186.8
[M-H]- 394.12559 186.1
[M+NH4]+ 413.16669 194.4
[M+K]+ 434.09603 188.0
[M+H-H2O]+ 378.13013 180.1
[M+HCOO]- 440.13107 202.9
[M+CH3COO]- 454.14672 223.7
[M+Na-2H]- 416.10754 182.3
[M]+ 395.13232 185.0
[M]- 395.13342 185.0
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.