CID 7097261

Indolebutyroyl aspartic acid

Structural Information

Molecular Formula
C16H18N2O5
SMILES
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C16H18N2O5/c19-14(18-13(16(22)23)8-15(20)21)7-3-4-10-9-17-12-6-2-1-5-11(10)12/h1-2,5-6,9,13,17H,3-4,7-8H2,(H,18,19)(H,20,21)(H,22,23)/t13-/m0/s1
InChIKey
VZPZSWBXKJFYJG-ZDUSSCGKSA-N
Compound name
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12158 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12886 172.9
[M+Na]+ 341.11080 179.6
[M+NH4]+ 336.15540 176.2
[M+K]+ 357.08474 179.1
[M-H]- 317.11430 170.1
[M+Na-2H]- 339.09625 173.5
[M]+ 318.12103 172.3
[M]- 318.12213 172.3
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.