CID 6475309

O-(3,4-dihydroxycinnamoyl)serine

Structural Information

Molecular Formula
C18H19NO9
SMILES
CC(=O)NC(COC(=O)/C=C/C1=CC(=C(C=C1)OC(=O)C)OC(=O)C)C(=O)O
InChI
InChI=1S/C18H19NO9/c1-10(20)19-14(18(24)25)9-26-17(23)7-5-13-4-6-15(27-11(2)21)16(8-13)28-12(3)22/h4-8,14H,9H2,1-3H3,(H,19,20)(H,24,25)/b7-5+
InChIKey
VIISOVFYNKQBEI-FNORWQNLSA-N
Compound name
2-acetamido-3-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.106 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11328 184.5
[M+Na]+ 416.09522 187.8
[M-H]- 392.09872 186.1
[M+NH4]+ 411.13982 193.9
[M+K]+ 432.06916 188.7
[M+H-H2O]+ 376.10326 176.9
[M+HCOO]- 438.10420 202.7
[M+CH3COO]- 452.11985 220.0
[M+Na-2H]- 414.08067 180.4
[M]+ 393.10545 190.4
[M]- 393.10655 190.4
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.