CID 6475308

Chembl286474

Structural Information

Molecular Formula
C19H21NO9
SMILES
CC(=O)NC(COC(=O)/C=C/C1=CC(=C(C=C1)OC(=O)C)OC(=O)C)C(=O)OC
InChI
InChI=1S/C19H21NO9/c1-11(21)20-15(19(25)26-4)10-27-18(24)8-6-14-5-7-16(28-12(2)22)17(9-14)29-13(3)23/h5-9,15H,10H2,1-4H3,(H,20,21)/b8-6+
InChIKey
AWZGVLGTTYQWQO-SOFGYWHQSA-N
Compound name
methyl 2-acetamido-3-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

407.12164 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12892 188.6
[M+Na]+ 430.11086 192.1
[M-H]- 406.11436 191.6
[M+NH4]+ 425.15546 198.4
[M+K]+ 446.08480 193.5
[M+H-H2O]+ 390.11890 180.8
[M+HCOO]- 452.11984 208.1
[M+CH3COO]- 466.13549 224.3
[M+Na-2H]- 428.09631 184.7
[M]+ 407.12109 196.7
[M]- 407.12219 196.7
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