CID 5470543

Nsc702986

Structural Information

Molecular Formula
C12H13NO6
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC(CO)C(=O)O)O)O
InChI
InChI=1S/C12H13NO6/c14-6-8(12(18)19)13-11(17)4-2-7-1-3-9(15)10(16)5-7/h1-5,8,14-16H,6H2,(H,13,17)(H,18,19)/b4-2+
InChIKey
WSMMQUUETYVJPH-DUXPYHPUSA-N
Compound name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.07428 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.081556 157.5
[M+Na]+ 290.063498 162.4
[M-H]- 266.067004 155.7
[M+NH4]+ 285.108103 170.5
[M+K]+ 306.037438 159.7
[M+H-H2O]+ 250.071540 151.3
[M+HCOO]- 312.072481 174.8
[M+CH3COO]- 326.088131 190.0
[M+Na-2H]- 288.048946 157.4
[M]+ 267.07373142 155.4
[M]- 267.07482858 155.4
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.