CID 131750870

L-agaridoxin

Structural Information

Molecular Formula
C11H14N2O5
SMILES
C1=CC(=C(C=C1NC(=O)CCC(C(=O)O)N)O)O
InChI
InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)
InChIKey
HJLNKWYSKFDHDG-UHFFFAOYSA-N
Compound name
2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.09027 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.097546 155.3
[M+Na]+ 277.079488 160.0
[M-H]- 253.082994 154.5
[M+NH4]+ 272.124093 169.0
[M+K]+ 293.053428 158.1
[M+H-H2O]+ 237.087530 148.8
[M+HCOO]- 299.088471 174.4
[M+CH3COO]- 313.104121 193.4
[M+Na-2H]- 275.064936 155.4
[M]+ 254.08972142 152.3
[M]- 254.09081858 152.3
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.