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]+ 360.14418 183.9
[M+Na]+ 382.12612 187.0
[M-H]- 358.12962 186.9
[M+NH4]+ 377.17072 193.7
[M+K]+ 398.10006 185.2
[M+H-H2O]+ 342.13416 175.4
[M+HCOO]- 404.13510 201.4
[M+CH3COO]- 418.15075 212.6
[M+Na-2H]- 380.11157 181.7
[M]+ 359.13635 184.5
[M]- 359.13745 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