CID 53467538

(2s,4s)-pinnatanine

Structural Information

Molecular Formula
C10H16N2O5
SMILES
C=C/C(=C\NC(=O)C(CC(C(=O)O)N)O)/CO
InChI
InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17)/b6-4+
InChIKey
VYDAYIZJJUOQMT-GQCTYLIASA-N
Compound name
2-amino-4-hydroxy-5-[[(1E)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

244.10593 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11321 157.1
[M+Na]+ 267.09515 159.4
[M-H]- 243.09865 152.0
[M+NH4]+ 262.13975 170.6
[M+K]+ 283.06909 158.0
[M+H-H2O]+ 227.10319 151.0
[M+HCOO]- 289.10413 173.3
[M+CH3COO]- 303.11978 191.7
[M+Na-2H]- 265.08060 153.5
[M]+ 244.10538 152.3
[M]- 244.10648 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

patents stripe