CID 213594

Brn 2776963

Structural Information

Molecular Formula
C17H21NO6
SMILES
CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C
InChI
InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)
InChIKey
XTOVXHRHPYXTRL-UHFFFAOYSA-N
Compound name
2-[(2-acetyloxy-3-methoxy-5-prop-2-enylbenzoyl)amino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1369 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14418 176.1
[M+Na]+ 358.12612 181.9
[M-H]- 334.12962 179.5
[M+NH4]+ 353.17072 189.6
[M+K]+ 374.10006 180.9
[M+H-H2O]+ 318.13416 168.6
[M+HCOO]- 380.13510 198.1
[M+CH3COO]- 394.15075 213.7
[M+Na-2H]- 356.11157 175.1
[M]+ 335.13635 183.0
[M]- 335.13745 183.0
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.