CID 3059444

76508-92-4

Structural Information

Molecular Formula
C18H17N3O9
SMILES
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(=O)NC2=CC(=C(C=C2)C(=O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O9/c22-8-13(15(24)9-1-4-11(5-2-9)21(29)30)20-17(26)16(25)19-10-3-6-12(18(27)28)14(23)7-10/h1-7,13,15,22-24H,8H2,(H,19,25)(H,20,26)(H,27,28)/t13-,15-/m1/s1
InChIKey
SMSSBVJWYKNVPK-UKRRQHHQSA-N
Compound name
4-[[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoacetyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.09647 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10375 186.3
[M+Na]+ 442.08569 186.2
[M-H]- 418.08919 187.3
[M+NH4]+ 437.13029 190.8
[M+K]+ 458.05963 181.6
[M+H-H2O]+ 402.09373 182.1
[M+HCOO]- 464.09467 203.0
[M+CH3COO]- 478.11032 214.9
[M+Na-2H]- 440.07114 186.6
[M]+ 419.09592 182.0
[M]- 419.09702 182.0
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.