CID 11559525

871580-63-1

Structural Information

Molecular Formula
C19H21NO6
SMILES
C[C@H](COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H21NO6/c1-12(26-18(23)14-5-3-2-4-6-14)11-25-19(24)15(20)9-13-7-8-16(21)17(22)10-13/h2-8,10,12,15,21-22H,9,11,20H2,1H3/t12-,15+/m1/s1
InChIKey
AKUWZLYXAADOTQ-DOMZBBRYSA-N
Compound name
[(2R)-1-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxypropan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

359.1369 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.144176 183.9
[M+Na]+ 382.126118 187.0
[M-H]- 358.129624 186.9
[M+NH4]+ 377.170723 193.7
[M+K]+ 398.100058 185.2
[M+H-H2O]+ 342.134160 175.4
[M+HCOO]- 404.135101 201.4
[M+CH3COO]- 418.150751 212.6
[M+Na-2H]- 380.111566 181.7
[M]+ 359.13635142 184.5
[M]- 359.13744858 184.5
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

patents stripe