CID 26496524

860295-23-4

Structural Information

Molecular Formula
C14H15NO7
SMILES
C1=CC(=C(C=C1/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)O)O
InChI
InChI=1S/C14H15NO7/c16-10-4-1-8(7-11(10)17)2-5-12(18)15-9(14(21)22)3-6-13(19)20/h1-2,4-5,7,9,16-17H,3,6H2,(H,15,18)(H,19,20)(H,21,22)/b5-2+/t9-/m0/s1
InChIKey
PRCRWIWEDONYKC-MAHOQKISSA-N
Compound name
(2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

309.08484 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09212 167.3
[M+Na]+ 332.07406 171.1
[M-H]- 308.07756 165.1
[M+NH4]+ 327.11866 178.2
[M+K]+ 348.04800 168.7
[M+H-H2O]+ 292.08210 160.6
[M+HCOO]- 354.08304 183.3
[M+CH3COO]- 368.09869 198.7
[M+Na-2H]- 330.05951 165.2
[M]+ 309.08429 166.0
[M]- 309.08539 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe