CID 165819060

2824986-54-9

Structural Information

Molecular Formula
C14H16N2O8
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)CCCC(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C14H16N2O8/c17-11-5-4-8(7-10(11)16(23)24)6-9(14(21)22)15-12(18)2-1-3-13(19)20/h4-5,7,9,17H,1-3,6H2,(H,15,18)(H,19,20)(H,21,22)/t9-/m0/s1
InChIKey
HXJYQPNWTRHJPJ-VIFPVBQESA-N
Compound name
5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.09067 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09795 170.9
[M+Na]+ 363.07989 173.1
[M-H]- 339.08339 169.9
[M+NH4]+ 358.12449 180.2
[M+K]+ 379.05383 167.9
[M+H-H2O]+ 323.08793 168.2
[M+HCOO]- 385.08887 189.1
[M+CH3COO]- 399.10452 199.9
[M+Na-2H]- 361.06534 171.4
[M]+ 340.09012 169.2
[M]- 340.09122 169.2
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.