CID 74346580

N-trans-p-coumaroyl-dopa

Structural Information

Molecular Formula
C18H17NO6
SMILES
C1=CC(=CC=C1C=CC(=O)NC(CC2=CC(=C(C=C2)O)O)C(=O)O)O
InChI
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)
InChIKey
UUXSHXGLOWJTDV-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

343.1056 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11288 177.9
[M+Na]+ 366.09482 182.1
[M-H]- 342.09832 179.2
[M+NH4]+ 361.13942 187.5
[M+K]+ 382.06876 178.0
[M+H-H2O]+ 326.10286 170.2
[M+HCOO]- 388.10380 194.5
[M+CH3COO]- 402.11945 205.6
[M+Na-2H]- 364.08027 176.9
[M]+ 343.10505 175.9
[M]- 343.10615 175.9
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