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

1
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

literature stripe

Patent stripe

patents stripe