CID 5470298

Nsc699175

Structural Information

Molecular Formula
C20H19NO7
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C20H19NO7/c22-15-5-1-13(11-17(15)24)3-7-19(26)21-9-10-28-20(27)8-4-14-2-6-16(23)18(25)12-14/h1-8,11-12,22-25H,9-10H2,(H,21,26)/b7-3+,8-4+
InChIKey
PXWVIUUGOMOJMR-FCXRPNKRSA-N
Compound name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.11615 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12343 188.3
[M+Na]+ 408.10537 193.0
[M-H]- 384.10887 189.6
[M+NH4]+ 403.14997 196.5
[M+K]+ 424.07931 188.2
[M+H-H2O]+ 368.11341 180.1
[M+HCOO]- 430.11435 205.6
[M+CH3COO]- 444.13000 212.3
[M+Na-2H]- 406.09082 187.0
[M]+ 385.11560 188.6
[M]- 385.11670 188.6
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.