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]+ 268.08156 157.5
[M+Na]+ 290.06350 162.4
[M-H]- 266.06700 155.7
[M+NH4]+ 285.10810 170.5
[M+K]+ 306.03744 159.7
[M+H-H2O]+ 250.07154 151.3
[M+HCOO]- 312.07248 174.8
[M+CH3COO]- 326.08813 190.0
[M+Na-2H]- 288.04895 157.4
[M]+ 267.07373 155.4
[M]- 267.07483 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.